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

• ChemBase ID: 229778
• Molecular Formular: C13H11N5
• Molecular Mass: 237.25994
• Monoisotopic Mass: 237.10144538
• SMILES: n1(c(c(c(n1)CC#N)C#N)N)c1ccc(cc1)C
• Canonical SMILES: N#CCc1nn(c(c1C#N)N)c1ccc(cc1)C
• InChI: InChI=1S/C13H11N5/c1-9-2-4-10(5-3-9)18-13(16)11(8-15)12(17-18)6-7-14/h2-5H,6,16H2,1H3
• InChIKey: YDNIIMASHHEFAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(cyanomethyl)-1-(4-methylphenyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-3-(cyanomethyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile
• Synonyms: 5-Amino-3-cyanomethyl-1-p-tolyl-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD06352521
• PubChem SID: 164285688
• PubChem CID: 2571112

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7704434
• LogD (pH = 7.4): 1.7700611
• Log P: 1.7704945
• Molar Refractivity: 69.0511 cm^3
• Polarizability: 25.658218 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.401556

PROPERTIES

Product Information

• Purity: 95%