methyl N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamate

• ChemBase ID: 159727
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: c1(=O)c(c(n(n1c1ccccc1)C)C)NC(=O)OC
• Canonical SMILES: COC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C13H15N3O3/c1-9-11(14-13(18)19-3)12(17)16(15(9)2)10-7-5-4-6-8-10/h4-8H,1-3H3,(H,14,18)
• InChIKey: PRKKQIFQEAKSAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamate
• IUPAC Traditional name: methyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamate
• Synonyms: (2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)carbamic Acid Methyl Ester; 2,3-Dimethyl-5-oxo-1-phenyl-3-pyrazoline-4-carbamic Acid Methyl Ester; 4-Aminoantipyrine N-Carbamic Acid Methyl Ester

Database IDs

• CAS Number: 10077-96-0
• PubChem SID: 162253862
• PubChem CID: 202291

CALCULATED PROPERTIES

• Acid pKa: 11.232575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77310354
• LogD (pH = 7.4): 0.77304775
• Log P: 0.7731043
• Molar Refractivity: 71.1091 cm^3
• Polarizability: 26.51323 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A583175

Antipyrine derivative.