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

• ChemBase ID: 85412
• Molecular Formular: C12H9N5
• Molecular Mass: 223.23336
• Monoisotopic Mass: 223.08579531
• SMILES: n1(c2ccccc2)c(c(C#N)c(n1)CC#N)N
• Canonical SMILES: N#CCc1nn(c(c1C#N)N)c1ccccc1
• InChI: InChI=1S/C12H9N5/c13-7-6-11-10(8-14)12(15)17(16-11)9-4-2-1-3-5-9/h1-5H,6,15H2
• InChIKey: GUHSDYKJSKLWJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(cyanomethyl)-1-phenyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-3-(cyanomethyl)-1-phenylpyrazole-4-carbonitrile
• Synonyms: 5-Amino-4-cyano-3-cyanomethyl-1-phenyl-1H-pyrazole; 5-Amino-3-cyanomethyl-1-phenyl-1H-pyrazole-4-carbonitrile; 5-Amino-4-cyano-1-phenyl-1H-pyrazole-3-acetonitrile; 5-amino-3-(cyanomethyl)-1-phenyl-1H-pyrazole-4-carbonitrile; 5-氨基-4-氰基-1-苯基-1H-吡唑-3-乙腈

Database IDs

• CAS Number: 7152-40-1
• EC Number: 230-496-6
• MDL Number: MFCD00020729
• Beilstein Number: 217441
• PubChem SID: 162072528
• PubChem CID: 81585

CALCULATED PROPERTIES

• Acid pKa: 10.401557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.257022
• LogD (pH = 7.4): 1.2566397
• Log P: 1.257073
• Molar Refractivity: 64.0099 cm^3
• Polarizability: 23.895737 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-166°C; 163 - 165°C
• Hydrophobicity(logP): 0.92

Safety Information

• RTECS: UQ6260000
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%