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

• ChemBase ID: 113715
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: C1(C(=O)NN=C1C)CC(=O)O
• Canonical SMILES: OC(=O)CC1C(=NNC1=O)C
• InChI: InChI=1S/C6H8N2O3/c1-3-4(2-5(9)10)6(11)8-7-3/h4H,2H2,1H3,(H,8,11)(H,9,10)
• InChIKey: NFGYDEGDXANEHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915919-78-7
• MDL Number: MFCD04170350
• PubChem SID: 162098767
• PubChem CID: 2772063

CALCULATED PROPERTIES

• Acid pKa: 4.0258603
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1725576
• LogD (pH = 7.4): -3.8318424
• Log P: -0.6876207
• Molar Refractivity: 35.6591 cm^3
• Polarizability: 13.672906 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.771

Product Information

• Purity: 95+%