5-acetyl-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 267376
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: N1=C(CC(N1c1ccccc1)C(=O)C)C(=O)O
• Canonical SMILES: CC(=O)C1CC(=NN1c1ccccc1)C(=O)O
• InChI: InChI=1S/C12H12N2O3/c1-8(15)11-7-10(12(16)17)13-14(11)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3,(H,16,17)
• InChIKey: ABTIPMDRAIMXRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-acetyl-1-phenyl-4,5-dihydropyrazole-3-carboxylic acid
• Synonyms: 5-acetyl-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD16547562
• PubChem SID: 164323286
• PubChem CID: 47003005

CALCULATED PROPERTIES

• Acid pKa: 3.7879226
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47157368
• LogD (pH = 7.4): -1.082384
• Log P: 2.1855617
• Molar Refractivity: 71.054 cm^3
• Polarizability: 23.13216 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.01

Product Information

• Purity: 95%