2-(4-chloro-3-methyl-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 57626
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: n1(cc(c(n1)C)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cc(c(n1)C)Cl
• InChI: InChI=1S/C6H7ClN2O2/c1-4-5(7)2-9(8-4)3-6(10)11/h2H,3H2,1H3,(H,10,11)
• InChIKey: GKOXLQBPFJJJGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (4-chloro-3-methylpyrazol-1-yl)acetic acid
• Synonyms: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)acetic acid; (4-Chloro-3-methyl-1H-pyrazol-1-yl)acetic acid

Database IDs

• CAS Number: 180741-31-5
• MDL Number: MFCD03419597
• PubChem SID: 162062389
• PubChem CID: 3268477

CALCULATED PROPERTIES

• Acid pKa: 3.1140835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7850657
• LogD (pH = 7.4): -2.8513174
• Log P: 0.30030242
• Molar Refractivity: 50.4423 cm^3
• Polarizability: 15.15978 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.936

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%