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

• ChemBase ID: 13189
• Molecular Formular: C6H9ClN2O2
• Molecular Mass: 176.60086
• Monoisotopic Mass: 176.03525522
• SMILES: c1(c(nn(c1)C)C)C(=O)O.Cl
• Canonical SMILES: Cn1nc(c(c1)C(=O)O)C.Cl
• InChI: InChI=1S/C6H8N2O2.ClH/c1-4-5(6(9)10)3-8(2)7-4;/h3H,1-2H3,(H,9,10);1H
• InChIKey: PCSQHYMWILFNMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09064900
• PubChem SID: 160976496
• PubChem CID: 45074835

CALCULATED PROPERTIES

• Acid pKa: 3.3083177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0829594
• LogD (pH = 7.4): -3.2544768
• Log P: -0.10247302
• Molar Refractivity: 46.8091 cm^3
• Polarizability: 13.07526 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false