5-amino-1-(2,4-dimethylphenyl)-3-methyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 290398
• Molecular Formular: C13H14N4
• Molecular Mass: 226.27706
• Monoisotopic Mass: 226.12184647
• SMILES: N#Cc1c(N)n(c2ccc(C)cc2C)nc1C
• Canonical SMILES: N#Cc1c(C)nn(c1N)c1ccc(cc1C)C
• InChI: InChI=1S/C13H14N4/c1-8-4-5-12(9(2)6-8)17-13(15)11(7-14)10(3)16-17/h4-6H,15H2,1-3H3
• InChIKey: QVKVGGICIOTHOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(2,4-dimethylphenyl)-3-methyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(2,4-dimethylphenyl)-3-methylpyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-(2,4-dimethylphenyl)-3-methyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 1072944-82-1
• PubChem SID: 180675929
• PubChem CID: 46738838

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.3321798
• LogD (pH = 7.4): 2.3337188
• Log P: 2.3337386
• Molar Refractivity: 68.7689 cm^3
• Polarizability: 25.66893 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Product Information

• Purity: 95+%