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

• ChemBase ID: 286825
• Molecular Formular: C11H10N4
• Molecular Mass: 198.2239
• Monoisotopic Mass: 198.09054634
• SMILES: Nc1c(cnn1Cc1ccccc1)C#N
• Canonical SMILES: N#Cc1cnn(c1N)Cc1ccccc1
• InChI: InChI=1S/C11H10N4/c12-6-10-7-14-15(11(10)13)8-9-4-2-1-3-5-9/h1-5,7H,8,13H2
• InChIKey: GAVXFBPVQOBHDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-benzyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-benzylpyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-benzyl-1H-pyrazole-4-carbonitrile; 5-Amino-1-benzyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 91091-13-3
• PubChem SID: 180672356
• PubChem CID: 660147

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2417309
• LogD (pH = 7.4): 1.2420363
• Log P: 1.2420403
• Molar Refractivity: 69.2493 cm^3
• Polarizability: 21.45899 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 95%; 95+%