3-(4-fluorophenyl)-1H-indazole-5-carbonitrile

• ChemBase ID: 796047
• Molecular Formular: C14H8FN3
• Molecular Mass: 237.2318232
• Monoisotopic Mass: 237.07022549
• SMILES: c1(n[nH]c2ccc(cc12)C#N)c1ccc(cc1)F
• Canonical SMILES: N#Cc1ccc2c(c1)c(n[nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C14H8FN3/c15-11-4-2-10(3-5-11)14-12-7-9(8-16)1-6-13(12)17-18-14/h1-7H,(H,17,18)
• InChIKey: DAAULCRCVHOEKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1H-indazole-5-carbonitrile
• IUPAC Traditional name: 3-(4-fluorophenyl)-1H-indazole-5-carbonitrile
• Synonyms: 3-(4-fluorophenyl)-1H-indazole-5-carbonitrile

Database IDs

• CAS Number: 395100-12-6

CALCULATED PROPERTIES

• Acid pKa: 13.749047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3281634
• LogD (pH = 7.4): 3.328181
• Log P: 3.3281815
• Molar Refractivity: 66.7753 cm^3
• Polarizability: 27.09769 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%