3-amino-1-benzyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 287547
• Molecular Formular: C11H10N4
• Molecular Mass: 198.2239
• Monoisotopic Mass: 198.09054634
• SMILES: Nc1nn(Cc2ccccc2)cc1C#N
• Canonical SMILES: N#Cc1cn(nc1N)Cc1ccccc1
• InChI: InChI=1S/C11H10N4/c12-6-10-8-15(14-11(10)13)7-9-4-2-1-3-5-9/h1-5,8H,7H2,(H2,13,14)
• InChIKey: OQGLNJKWYIEESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-benzyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-amino-1-benzylpyrazole-4-carbonitrile
• Synonyms: 3-Amino-1-benzyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 122800-01-5
• PubChem SID: 180673078
• PubChem CID: 10035625

CALCULATED PROPERTIES

• Acid pKa: 18.172264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7464167
• LogD (pH = 7.4): 1.7471968
• Log P: 1.7472068
• Molar Refractivity: 70.3095 cm^3
• Polarizability: 21.453016 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%