2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 306979
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: N1(N=C(CC1=O)C)CC(=O)O
• Canonical SMILES: CC1=NN(C(=O)C1)CC(=O)O
• InChI: InChI=1S/C6H8N2O3/c1-4-2-5(9)8(7-4)3-6(10)11/h2-3H2,1H3,(H,10,11)
• InChIKey: ZWFRIMXKUMZUJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (3-methyl-5-oxo-4H-pyrazol-1-yl)acetic acid
• Synonyms: (3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)acetic acid

Database IDs

• CAS Number: 30979-39-6
• MDL Number: MFCD00035880

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.564227
• LogD (pH = 7.4): -4.001888
• Log P: -0.65327454
• Molar Refractivity: 35.7995 cm^3
• Polarizability: 13.672906 Å^3
• Polar Surface Area: 69.97 Å^2