2-(5-methyl-1H-pyrazol-3-yl)acetic acid

• ChemBase ID: 237046
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1[nH]c(cc1CC(=O)O)C
• Canonical SMILES: Cc1cc(n[nH]1)CC(=O)O
• InChI: InChI=1S/C6H8N2O2/c1-4-2-5(8-7-4)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)
• InChIKey: XSRSEEZCZRABDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1H-pyrazol-3-yl)acetic acid
• IUPAC Traditional name: (5-methyl-1H-pyrazol-3-yl)acetic acid
• Synonyms: 2-(5-methyl-1H-pyrazol-3-yl)acetic acid

Database IDs

• MDL Number: MFCD03990567
• PubChem SID: 164292956
• PubChem CID: 1415534

CALCULATED PROPERTIES

• Acid pKa: 3.8751438
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1618997
• LogD (pH = 7.4): -2.74206
• Log P: 0.36413002
• Molar Refractivity: 35.8307 cm^3
• Polarizability: 13.166465 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): -0.218

Product Information

• Purity: 95%