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

• ChemBase ID: 242779
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: N1=C(CC(=O)N1C)CC(=O)O
• Canonical SMILES: OC(=O)CC1=NN(C(=O)C1)C
• InChI: InChI=1S/C6H8N2O3/c1-8-5(9)2-4(7-8)3-6(10)11/h2-3H2,1H3,(H,10,11)
• InChIKey: CDTCEMOVQWPDDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11133565
• PubChem SID: 164298689
• PubChem CID: 43133798

CALCULATED PROPERTIES

• Acid pKa: 3.9566836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7902627
• LogD (pH = 7.4): -3.4224894
• Log P: -0.23902938
• Molar Refractivity: 36.059 cm^3
• Polarizability: 13.672906 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.564

Product Information

• Purity: 95%