4-chloro-1-methyl-1H-pyrazole-3-carbonitrile

• ChemBase ID: 84518
• Molecular Formular: C5H4ClN3
• Molecular Mass: 141.55836
• Monoisotopic Mass: 141.00937482
• SMILES: n1c(c(cn1C)Cl)C#N
• Canonical SMILES: N#Cc1nn(cc1Cl)C
• InChI: InChI=1S/C5H4ClN3/c1-9-3-4(6)5(2-7)8-9/h3H,1H3
• InChIKey: VCGBVTFJVGRBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-1H-pyrazole-3-carbonitrile
• IUPAC Traditional name: 4-chloro-1-methylpyrazole-3-carbonitrile
• Synonyms: 4-chloro-1-methyl-1H-pyrazole-3-carbonitrile

Database IDs

• CAS Number: 175204-86-1
• MDL Number: MFCD00103546
• PubChem SID: 162071634
• PubChem CID: 2782163

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2470968
• LogD (pH = 7.4): 1.247097
• Log P: 1.247097
• Molar Refractivity: 45.1158 cm^3
• Polarizability: 12.730246 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant