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

• ChemBase ID: 254566
• Molecular Formular: C16H16N2
• Molecular Mass: 236.31164
• Monoisotopic Mass: 236.13134852
• SMILES: N1=C(CC(N1C)c1ccccc1)c1ccccc1
• Canonical SMILES: CN1N=C(CC1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H16N2/c1-18-16(14-10-6-3-7-11-14)12-15(17-18)13-8-4-2-5-9-13/h2-11,16H,12H2,1H3
• InChIKey: UBPZVVRXUMEVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863306
• PubChem SID: 164310476
• PubChem CID: 10376837

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1252432
• LogD (pH = 7.4): 3.1353016
• Log P: 3.1354313
• Molar Refractivity: 74.0344 cm^3
• Polarizability: 28.763748 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.657

Product Information

• Purity: 95%