1-(4-fluorophenyl)-3-(3-methylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 279837
• Molecular Formular: C16H14FN3
• Molecular Mass: 267.3008632
• Monoisotopic Mass: 267.11717568
• SMILES: n1n(c(cc1c1cc(ccc1)C)N)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(cc1N)c1cccc(c1)C
• InChI: InChI=1S/C16H14FN3/c1-11-3-2-4-12(9-11)15-10-16(18)20(19-15)14-7-5-13(17)6-8-14/h2-10H,18H2,1H3
• InChIKey: BIJSBZCJQGAYLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-(3-methylphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(4-fluorophenyl)-5-(3-methylphenyl)pyrazol-3-amine
• Synonyms: 1-(4-fluorophenyl)-3-(3-methylphenyl)-1H-pyrazol-5-amine

Database IDs

• CAS Number: 618098-17-2
• MDL Number: MFCD04122797
• PubChem SID: 164335747
• PubChem CID: 4103686

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0072284
• LogD (pH = 7.4): 4.0086107
• Log P: 4.0086284
• Molar Refractivity: 78.3952 cm^3
• Polarizability: 30.928108 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.237

Product Information

• Purity: 95%