1,3-diphenyl-4,5-dihydro-1H-pyrazole

• ChemBase ID: 255013
• Molecular Formular: C15H14N2
• Molecular Mass: 222.28506
• Monoisotopic Mass: 222.11569846
• SMILES: N1=C(CCN1c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1CCC(=N1)c1ccccc1
• InChI: InChI=1S/C15H14N2/c1-3-7-13(8-4-1)15-11-12-17(16-15)14-9-5-2-6-10-14/h1-10H,11-12H2
• InChIKey: ZWCZPVMIHLKVLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diphenyl-4,5-dihydro-1H-pyrazole
• IUPAC Traditional name: 1,3-diphenyl-4,5-dihydropyrazole
• Synonyms: 1,3-diphenyl-4,5-dihydro-1H-pyrazole

Database IDs

• MDL Number: MFCD00227575
• PubChem SID: 164310923
• PubChem CID: 302304

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.51774
• LogD (pH = 7.4): 3.6293893
• Log P: 3.6310158
• Molar Refractivity: 80.1441 cm^3
• Polarizability: 26.610638 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.334

Product Information

• Purity: 95%