N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-chloropropanamide

• ChemBase ID: 238470
• Molecular Formular: C16H20ClN3O
• Molecular Mass: 305.8025
• Monoisotopic Mass: 305.12948996
• SMILES: c1(n(nc(c1)C(C)(C)C)c1ccccc1)NC(=O)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1cc(nn1c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C16H20ClN3O/c1-11(17)15(21)18-14-10-13(16(2,3)4)19-20(14)12-8-6-5-7-9-12/h5-11H,1-4H3,(H,18,21)
• InChIKey: FGYFDVYWLZQBIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-chloropropanamide
• IUPAC Traditional name: N-(5-tert-butyl-2-phenylpyrazol-3-yl)-2-chloropropanamide
• Synonyms: N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-chloropropanamide

Database IDs

• MDL Number: MFCD06655154
• PubChem SID: 164294380
• PubChem CID: 4511063

CALCULATED PROPERTIES

• Acid pKa: 12.779769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.422951
• LogD (pH = 7.4): 4.423077
• Log P: 4.4230804
• Molar Refractivity: 86.077 cm^3
• Polarizability: 33.22964 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.36

Product Information

• Purity: 95%