5-amino-1-(3,5-difluorophenyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 124460
• Molecular Formular: C10H6F2N4
• Molecular Mass: 220.1782464
• Monoisotopic Mass: 220.05605265
• SMILES: n1(c(c(cn1)C#N)N)c1cc(cc(c1)F)F
• Canonical SMILES: N#Cc1cnn(c1N)c1cc(F)cc(c1)F
• InChI: InChI=1S/C10H6F2N4/c11-7-1-8(12)3-9(2-7)16-10(14)6(4-13)5-15-16/h1-3,5H,14H2
• InChIKey: JIHJPKCDPMMQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(3,5-difluorophenyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(3,5-difluorophenyl)pyrazole-4-carbonitrile
• Synonyms: 5-amino-1-(3,5-difluorophenyl)-1H-pyrazole-4-carbonitrile

Database IDs

• PubChem SID: 162218813
• PubChem CID: 51044066

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4607836
• LogD (pH = 7.4): 1.4609276
• Log P: 1.4609294
• Molar Refractivity: 54.5278 cm^3
• Polarizability: 19.805498 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true