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

• ChemBase ID: 108003
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: CCOC(=O)Nc1c(C)n(C)n(c1=O)c1ccccc1
• Canonical SMILES: CCOC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C14H17N3O3/c1-4-20-14(19)15-12-10(2)16(3)17(13(12)18)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H,15,19)
• InChIKey: FZZLKRCXBIYQRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamate
• IUPAC Traditional name: ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamate
• Synonyms: ETHYL N-(4-ANTIPYRYL)CARBAMATE

Database IDs

• CAS Number: 10077-97-1
• PubChem SID: 162093557
• PubChem CID: 228457

CALCULATED PROPERTIES

• Acid pKa: 11.22597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1299114
• LogD (pH = 7.4): 1.1298548
• Log P: 1.1299123
• Molar Refractivity: 75.8577 cm^3
• Polarizability: 28.346819 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205730

MP Biomedicals Rare Chemical collection