3,5-dimethyl-1H-pyrazole-4-carboxylic acid hydrochloride

• ChemBase ID: 271611
• Molecular Formular: C6H9ClN2O2
• Molecular Mass: 176.60086
• Monoisotopic Mass: 176.03525522
• SMILES: c1(c([nH]nc1C)C)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1c(C)n[nH]c1C.Cl
• InChI: InChI=1S/C6H8N2O2.ClH/c1-3-5(6(9)10)4(2)8-7-3;/h1-2H3,(H,7,8)(H,9,10);1H
• InChIKey: FXLLWAABIJBTQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1H-pyrazole-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 3,5-dimethyl-1H-pyrazole-4-carboxylic acid hydrochloride
• Synonyms: 3,5-dimethyl-1H-pyrazole-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD17977152
• PubChem SID: 164327521
• PubChem CID: 50988188

CALCULATED PROPERTIES

• Acid pKa: 2.0585206
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1675773
• LogD (pH = 7.4): -3.2043965
• Log P: -0.3530646
• Molar Refractivity: 36.7428 cm^3
• Polarizability: 13.077551 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 0.476

Product Information

• Purity: 95%