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5-Pyrazolecarboxylic acid CAS#: 1621-91-6
IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name5-Pyrazolecarboxylic acidIUPAC Name1H-pyrazole-5-carboxylic acid Molecular StructureCAS Registry Number 1621-91-6MDL NumberMFCD00077436Synonyms1H-Pyrazole-3-carboxylic acid1621-91-61H-Pyrazole-5-carboxylic acidDTXSID40871438DTXCID70819106623-701-9nocas_871438Pyrazole-3-carboxylic acid2H-PYRAZOLE-3-CARBOXYLIC ACID797027-83-95-Pyrazolecarboxylic acid3-Pyrazolecarboxylic acidMFCD00077436CHEMBL128679Pyrazolic acidF3250-06752H-PYRAZOLE-3-CARBOXYLICACID1500-64-7pyrazolecarboxylic3-CarboxypyrazoleMFCD00464252pyrazole-5-carboxylicpyrazolecarboxylic acid4RC4WS4FSA3-pyrazole carboxylic acidpyrazole 3-carboxylic acidPyrazole-5-carboxylic acidSCHEMBL7790-pyrazole-3-carboxylic acidSCHEMBL403331H-Pyrazole-5-carboxylicacidMLS0010488801H-pyrazol-3-carboxylic acidSCHEMBL2440007SCHEMBL2886597SCHEMBL2889027SCHEMBL3003358SCHEMBL7855937SCHEMBL78569391-H-pyrazole-3-carboxylic acid1H-Pyrazole-5-carboxylic acid #HMS2267D14SMSSF-0055442ALBB-006075BCP11490BCP26785BDBM50132132CL3512SBB000005STK2574531H-Pyrazole-3-carboxylic acid, 97%AKOS000189249AKOS000300717AB06191AC-1719BCP9000066CS-W002328HY-W002328PB17100PS-3789SB10560NCGC00246284-01CS-10742PD179580SMR000387081ST005603SY0029212H-Pyrazole-3-carboxylic acid, AldrichCPRDB-005733DB-347077P1862EN300-37077VU0607310-1W10252AB00698081-04AB00698081-05A849060AC-907/341240193-Carboxy-1H-pyrazole, 2H-Pyrazole-5-carboxylic acidZ381357668Molecular FormulaC4H4N2O2Molecular Weight112.09InChIInChI=1S/C4H4N2O2/c7-4(8)3-1-2-5-6-3/h1-2H,(H,5,6)(H,7,8)  InChI KeyKOPFEFZSAMLEHK-UHFFFAOYSA-NSMILESC1=C(NN=C1)C(=O)O  

Patent InformationPatent IDTitlePublication DateCN117430609Purine derivative compound as well as preparation method and application thereof2024CN111362822Preparation method of aromatic amide compound2020CN104557357Corresponding amine nitrile and method of manufacturing thereof2018CN107011335Anthranilic diamide compound containing bishydrazide structure and preparation method and application of anthranilic diamide compound2017US2013/1903184,7-DIHYDRO-PYRAZOLOPYRAZIN-6-YLAMINE DERIVATIVES USEFUL AS INHIBITORS OF BETA-SECRETASE (BACE)2013WO2008/129280PYRAZOLES USEFUL IN THE TREATMENT OF INFLAMMATION2008WO2007/51981PYRAZOLES USEFUL IN THE TREATMENT OF INFLAMMATION2007

Physical Data

AppearanceWhite powder

Melting Point, °C Solvent (Melting Point) 212212acetic acid213 - 215214 - 216ethanol293213 - 215211 - 212

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHzChemical shifts1Hdimethylsulfoxide-d6400Chemical shifts13Cdimethylsulfoxide-d6101Chemical shifts1Hdimethylsulfoxide-d6400Chemical shifts1HCD3OD400Chemical shifts13CCD3OD100Chemical shifts1HCD3OD400Chemical shifts1Hdimethylsulfoxide-d6300

Description (IR Spectroscopy)Solvent (IR Spectroscopy)SpectrumBandsKBrBandsIR

Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1Band assignmentmethanol255, 232, 216Absorption maximamethanol204, 2607300, 5780Absorption maxima214396Spectrumethanol200 - 280 nmSpectrumaq. HCl200 - 280 nmSpectrumaq. HCl200 - 280 nmSpectrumaq. HCl200 - 280 nm

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 5-Pyrazolecarboxylic acid CAS1621-91-6

ConditionsYieldWith potassium permanganate for 4h; Heating;100%Stage #1: 3-Methylpyrazole With potassium permanganate In water monomer for 5h; Heating / reflux;Stage #2: With hydrogenchloride In water monomerExperimental Procedure1a Example 1; 1-benzoyl-1H-pyrazole-3-carboxylic acid pyridin-3-ylamide; (a) 1H-pyrazole-3-carboxylic acidAn aqueous solution of KMnO4 (40.9 g, 0.26 mol) was added to a stirred solution of 3-methyl-1 (2) H-PYRAZOLE (9.8 ml, 0.12 mol) in 0.5 L water. The mixture was heated at reflux for 5 h. The black suspension was cooled, filtered and the filtrate concentrated to a small volume. The solution was acidified with 3 N HC1 and the white solid that formed was collected and washed with Et2O to give the sub-title compound in 100 % yield.100%With hydrogenchloride; potassium permanganateExperimental Procedure1 1H-pyrazole-3-carboxylic Acid (Compound 1-6)1H-pyrazole-3-carboxylic Acid (Compound 1-6)A solution of 3-methyl pyrazole (765 mg, 9.32 mmol) and water (30 mL) was made and allowed to stir at room temperature.To this was slowly added a solution of potassium permanganate (3.2 g, 20.5 mmol) dissolved in water.Following addition, the reaction was left to reflux at 90° C. for 4 hours.The mixture was then filtered and the filtrate collected.The solvent was removed in vacuo and the remaining residue was placed in an ice bath.The pH was changed from 8 to 2 using 2N HCl, producing a white precipitate (1.00 g, 96%).1H NMR (400 MHz, DMSO-d6) δ 7.72 (d, J=2.2 Hz, 1H), 6.69 (d, J=2.2 Hz, 1H).13C NMR (101 MHz, DMSO-d6) δ 163.09, 141.32, 108.35, 11.52.96%

Safety and Hazards

Pictogram(s)SignalWarningGHS Hazard StatementsH315 (100%): Causes skin irritation H319 (20.4%): Causes serious eye irritation H335 (18.4%): May cause respiratory irritation Precautionary Statement CodesP261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationUnder the room temperature and away from lightHS CodeStorageUnder the room temperature and away from lightShelf Life2 yearsMarket Price

DruglikenessLipinski rules componentMolecular Weight112.088logP0.754HBA4HBD2Matching Lipinski Rules4Veber rules componentPolar Surface Area (PSA)65.98Rotatable Bond (RotB)1Matching Veber Rules2

Use Pattern5-Pyrazolecarboxylic acid (CAS 1621-91-6) is mainly used as an intermediate in the synthesis of pharmaceuticals and agrochemicals. https://www.chemwhat.com/5-pyrazolecarboxylic-acid-cas-1621-91-6/

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IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data Identification Product NameTETRAKIS(ETHYLMETHYLAMINO)HAFNIUM IUPAC Nameethyl(methyl)azanide;hafnium(4+) Molecular StructureCAS Registry Number 352535-01-4MDL NumberMFCD03427130Synonyms352535-01-4Tetrakis(ethylmethylamino)hafniumEthanamine, N-methyl-, hafnium(4+) salt (4:1)ethyl(methyl)azanide;hafnium(4+)MFCD03427130SCHEMBL237323Hafnium tetrakis(ethylmethylamide)Tetrakis(ethylmethylamido)hafnium(IV)Tetrakis(ethylmethylamino)hafnium 99.999%Tetrakis(ethylmethylamido)hafnium(IV), >=99.99% trace metals basisTetrakis(ethylmethylamido)hafnium(IV), packaged for use in deposition systemsMolecular FormulaC12H32HfN4Molecular Weight410.9InChIInChI=1S/4C3H8N.Hf/c4*1-3-4-2;/h4*3H2,1-2H3;/q4*-1;+4 InChI KeyNPEOKFBCHNGLJD-UHFFFAOYSA-NIsomeric SMILESCCC.CCC.CCC.CCC. Physical Data AppearanceColorless liquid Spectra No data available Route of Synthesis (ROS) Route of Synthesis (ROS) of TETRAKIS(ETHYLMETHYLAMINO)HAF...
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