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

• ChemBase ID: 267584
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1n(cc(c1)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1cnn(c1)C
• InChI: InChI=1S/C6H8N2O2/c1-8-4-5(3-7-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)
• InChIKey: CVVXBWFAPQPDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09925217
• PubChem SID: 164323494
• PubChem CID: 28950344

CALCULATED PROPERTIES

• Polarizability: 13.164071 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.8284323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6498536
• LogD (pH = 7.4): -3.216921
• Log P: 0.038854163
• Molar Refractivity: 46.269 cm^3

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): -0.471

Product Information

• Purity: 95%