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

• ChemBase ID: 283549
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1(n(ncc1)C)CC(=O)O
• Canonical SMILES: Cn1nccc1CC(=O)O
• InChI: InChI=1S/C6H8N2O2/c1-8-5(2-3-7-8)4-6(9)10/h2-3H,4H2,1H3,(H,9,10)
• InChIKey: BUEJONJMFDVIMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18262290
• PubChem SID: 180669080
• PubChem CID: 50896807

CALCULATED PROPERTIES

• Acid pKa: 3.8259711
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7360065
• LogD (pH = 7.4): -3.2998517
• Log P: -0.1479053
• Molar Refractivity: 46.1465 cm^3
• Polarizability: 13.164618 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

Product Information

• Purity: 95%