1-butyl-3-phenyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 233332
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: N1=C(CC(=O)N1CCCC)c1ccccc1
• Canonical SMILES: CCCCN1N=C(CC1=O)c1ccccc1
• InChI: InChI=1S/C13H16N2O/c1-2-3-9-15-13(16)10-12(14-15)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
• InChIKey: RDVWFLYMAPUPJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-phenyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 2-butyl-5-phenyl-4H-pyrazol-3-one
• Synonyms: 2-Butyl-5-phenyl-2,4-dihydro-pyrazol-3-one

Database IDs

• MDL Number: MFCD06655013
• PubChem SID: 164289242
• PubChem CID: 7063238

CALCULATED PROPERTIES

• Acid pKa: 12.961163
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6172059
• LogD (pH = 7.4): 2.6172528
• Log P: 2.6172547
• Molar Refractivity: 63.8545 cm^3
• Polarizability: 24.412706 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.917

Product Information

• Purity: 95%