5-amino-3-cyclohexyl-1-methyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 797004
• Molecular Formular: C11H16N4
• Molecular Mass: 204.27154
• Monoisotopic Mass: 204.13749653
• SMILES: n1(nc(c(c1N)C#N)C1CCCCC1)C
• Canonical SMILES: N#Cc1c(nn(c1N)C)C1CCCCC1
• InChI: InChI=1S/C11H16N4/c1-15-11(13)9(7-12)10(14-15)8-5-3-2-4-6-8/h8H,2-6,13H2,1H3
• InChIKey: NQZXAUGBLKSSPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-cyclohexyl-1-methyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-3-cyclohexyl-1-methylpyrazole-4-carbonitrile
• Synonyms: 5-AMino-3-cyclohexyl-1-Methyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 553672-05-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7601917
• LogD (pH = 7.4): 1.7624111
• Log P: 1.7624395
• Molar Refractivity: 70.4304 cm^3
• Polarizability: 22.110586 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%