3-tert-butyl-4-(chloromethylidene)-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 244017
• Molecular Formular: C14H15ClN2O
• Molecular Mass: 262.7347
• Monoisotopic Mass: 262.08729079
• SMILES: C\1(=C\Cl)/C(=O)N(N=C1C(C)(C)C)c1ccccc1
• Canonical SMILES: Cl/C=C\1/C(=O)N(N=C1C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C14H15ClN2O/c1-14(2,3)12-11(9-15)13(18)17(16-12)10-7-5-4-6-8-10/h4-9H,1-3H3
• InChIKey: BMRIJZWSHNNJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-4-(chloromethylidene)-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 5-tert-butyl-4-(chloromethylidene)-2-phenylpyrazol-3-one
• Synonyms: 3-tert-butyl-4-(chloromethylidene)-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

Database IDs

• MDL Number: MFCD22628426
• PubChem SID: 164299927
• PubChem CID: 71757392

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0947423
• LogD (pH = 7.4): 4.0947423
• Log P: 4.0947423
• Molar Refractivity: 72.3744 cm^3
• Polarizability: 27.834349 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 3.055

Product Information

• Purity: 95%