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

• ChemBase ID: 36944
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1(ccc(n1)CC(=O)O)C
• Canonical SMILES: Cn1ccc(n1)CC(=O)O
• InChI: InChI=1S/C6H8N2O2/c1-8-3-2-5(7-8)4-6(9)10/h2-3H,4H2,1H3,(H,9,10)
• InChIKey: ZRHVPSJSUOYNOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028051
• PubChem SID: 161000251
• PubChem CID: 13374526

CALCULATED PROPERTIES

• Acid pKa: 3.8173416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2702104
• LogD (pH = 7.4): -2.834109
• Log P: 0.4247045
• Molar Refractivity: 45.897 cm^3
• Polarizability: 13.164797 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.471

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%