5-(diphenylmethyl)-1H-pyrazole

• ChemBase ID: 40137
• Molecular Formular: C16H14N2
• Molecular Mass: 234.29576
• Monoisotopic Mass: 234.11569846
• SMILES: c1([nH]ncc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1[nH]ncc1)c1ccccc1
• InChI: InChI=1S/C16H14N2/c1-3-7-13(8-4-1)16(15-11-12-17-18-15)14-9-5-2-6-10-14/h1-12,16H,(H,17,18)
• InChIKey: MQENKFASEBTSNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(diphenylmethyl)-1H-pyrazole
• IUPAC Traditional name: 3-(diphenylmethyl)-2H-pyrazole
• Synonyms: 5-Benzhydryl-1H-pyrazole; 5-Benzhydryl-1H-pyrazole; 5-(Diphenylmethyl)-1H-pyrazole

Database IDs

• CAS Number: 143547-74-4
• MDL Number: MFCD00104842
• PubChem SID: 162044900
• PubChem CID: 2806015

CALCULATED PROPERTIES

• Acid pKa: 14.016483
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6318853
• LogD (pH = 7.4): 3.6320915
• Log P: 3.6320944
• Molar Refractivity: 74.0807 cm^3
• Polarizability: 28.135918 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 90 °C; 89-90°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%