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

• ChemBase ID: 97258
• Molecular Formular: C16H14FN3
• Molecular Mass: 267.3008632
• Monoisotopic Mass: 267.11717568
• SMILES: n1c(c2ccc(cc2)F)cc(n1c1ccc(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1)n1nc(cc1N)c1ccc(cc1)F
• InChI: InChI=1S/C16H14FN3/c1-11-2-8-14(9-3-11)20-16(18)10-15(19-20)12-4-6-13(17)7-5-12/h2-10H,18H2,1H3
• InChIKey: SLIGAEUOSDJXEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-fluorophenyl)-2-(4-methylphenyl)pyrazol-3-amine
• Synonyms: 5-Amino-3-(4-fluorophenyl)-N-(4-methylbenzene)-1H-pyrazole; 3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-5-amine

Database IDs

• CAS Number: 618092-86-7
• MDL Number: MFCD04122782
• PubChem SID: 162083869
• PubChem CID: 4171410

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0071316
• LogD (pH = 7.4): 4.0086093
• Log P: 4.0086284
• Molar Refractivity: 78.3952 cm^3
• Polarizability: 30.925943 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.16

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%