1-(2-fluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 97269
• Molecular Formular: C16H14FN3
• Molecular Mass: 267.3008632
• Monoisotopic Mass: 267.11717568
• SMILES: n1c(c2c(cccc2)C)cc(n1c1ccccc1F)N
• Canonical SMILES: Cc1ccccc1c1nn(c(c1)N)c1ccccc1F
• InChI: InChI=1S/C16H14FN3/c1-11-6-2-3-7-12(11)14-10-16(18)20(19-14)15-9-5-4-8-13(15)17/h2-10H,18H2,1H3
• InChIKey: TVMMWDQPBKGDJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04122823
• PubChem SID: 162083880
• PubChem CID: 4079128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.007294
• LogD (pH = 7.4): 4.0086117
• Log P: 4.0086284
• Molar Refractivity: 78.3952 cm^3
• Polarizability: 30.935987 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive