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

• ChemBase ID: 229777
• Molecular Formular: C12H8FN5
• Molecular Mass: 241.2238232
• Monoisotopic Mass: 241.0763735
• SMILES: n1(c(c(c(n1)CC#N)C#N)N)c1ccc(cc1)F
• Canonical SMILES: N#CCc1nn(c(c1C#N)N)c1ccc(cc1)F
• InChI: InChI=1S/C12H8FN5/c13-8-1-3-9(4-2-8)18-12(16)10(7-15)11(17-18)5-6-14/h1-4H,5,16H2
• InChIKey: RSFIIOTVZILTGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(cyanomethyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-3-(cyanomethyl)-1-(4-fluorophenyl)pyrazole-4-carbonitrile
• Synonyms: 5-Amino-3-cyanomethyl-1-(4-fluoro-phenyl)-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD06352621
• PubChem SID: 164285687
• PubChem CID: 2444887

CALCULATED PROPERTIES

• Acid pKa: 10.401552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.399724
• LogD (pH = 7.4): 1.3993417
• Log P: 1.399775
• Molar Refractivity: 64.2263 cm^3
• Polarizability: 23.586863 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%