1,3-bis(4-fluorophenyl)-1H-pyrazol-5-amine

• ChemBase ID: 97261
• Molecular Formular: C15H11F2N3
• Molecular Mass: 271.2647464
• Monoisotopic Mass: 271.09210381
• SMILES: n1c(c2ccc(cc2)F)cc(n1c1ccc(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1)c1nn(c(c1)N)c1ccc(cc1)F
• InChI: InChI=1S/C15H11F2N3/c16-11-3-1-10(2-4-11)14-9-15(18)20(19-14)13-7-5-12(17)6-8-13/h1-9H,18H2
• InChIKey: NPUXAMBGXDZITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(4-fluorophenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2,5-bis(4-fluorophenyl)pyrazol-3-amine
• Synonyms: 5-Amino-1,3-bis(4-fluorophenyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD04122795
• PubChem SID: 162083872
• PubChem CID: 3459102

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6364124
• LogD (pH = 7.4): 3.63789
• Log P: 3.637909
• Molar Refractivity: 73.5704 cm^3
• Polarizability: 28.77935 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive