2-(3,5-dimethyl-1H-pyrazol-1-yl)acetic acid hydrochloride

• ChemBase ID: 258445
• Molecular Formular: C7H11ClN2O2
• Molecular Mass: 190.62744
• Monoisotopic Mass: 190.05090528
• SMILES: n1(nc(cc1C)C)CC(=O)O.Cl
• Canonical SMILES: Cc1cc(nn1CC(=O)O)C.Cl
• InChI: InChI=1S/C7H10N2O2.ClH/c1-5-3-6(2)9(8-5)4-7(10)11;/h3H,4H2,1-2H3,(H,10,11);1H
• InChIKey: MFUUWMMNHDRDJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)acetic acid hydrochloride
• IUPAC Traditional name: (3,5-dimethylpyrazol-1-yl)acetic acid hydrochloride
• Synonyms: (3,5-dimethyl-1H-pyrazol-1-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD11857808
• PubChem SID: 164314355
• PubChem CID: 43810763

CALCULATED PROPERTIES

• Acid pKa: 3.9354093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4944267
• LogD (pH = 7.4): -3.051985
• Log P: -0.2844872
• Molar Refractivity: 50.7872 cm^3
• Polarizability: 14.914391 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 0.399

Product Information

• Purity: 95%