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

• ChemBase ID: 271673
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: N1=C(CC(N1c1ccccc1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)C1=NN(C(C1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H16N2O2/c1-21-17(20)15-12-16(13-8-4-2-5-9-13)19(18-15)14-10-6-3-7-11-14/h2-11,16H,12H2,1H3
• InChIKey: LUYJYTHMADPNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10660990
• PubChem SID: 164327583
• PubChem CID: 42951027

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3294625
• LogD (pH = 7.4): 4.329464
• Log P: 4.329464
• Molar Refractivity: 90.7249 cm^3
• Polarizability: 31.020752 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.977

Product Information

• Purity: 95%