5-amino-1-(4-fluorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 288686
• Molecular Formular: C11H9FN4
• Molecular Mass: 216.2143632
• Monoisotopic Mass: 216.08112453
• SMILES: N#Cc1c(N)n(c2ccc(F)cc2)nc1C
• Canonical SMILES: N#Cc1c(C)nn(c1N)c1ccc(cc1)F
• InChI: InChI=1S/C11H9FN4/c1-7-10(6-13)11(14)16(15-7)9-4-2-8(12)3-5-9/h2-5H,14H2,1H3
• InChIKey: UOLYBVRDNJTPRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(4-fluorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-(4-fluorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 51516-82-6
• PubChem SID: 180674217
• PubChem CID: 24729169

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4480295
• LogD (pH = 7.4): 1.4495779
• Log P: 1.4495977
• Molar Refractivity: 58.9029 cm^3
• Polarizability: 21.803965 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%