2-(4-methyl-1H-pyrazol-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 34031
• Molecular Formular: C10H8N4
• Molecular Mass: 184.19732
• Monoisotopic Mass: 184.07489628
• SMILES: n1(ncc(c1)C)c1c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1n1ncc(c1)C
• InChI: InChI=1S/C10H8N4/c1-8-6-13-14(7-8)10-9(5-11)3-2-4-12-10/h2-4,6-7H,1H3
• InChIKey: VNJLOERNRQNJBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1H-pyrazol-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(4-methylpyrazol-1-yl)pyridine-3-carbonitrile
• Synonyms: 2-(4-Methyl-1H-pyrazol-1-yl)nicotinonitrile

Database IDs

• CAS Number: 1119391-07-9
• MDL Number: MFCD11053985
• PubChem SID: 160997338
• PubChem CID: 25219397

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8053334
• LogD (pH = 7.4): 1.8053666
• Log P: 1.805367
• Molar Refractivity: 53.3391 cm^3
• Polarizability: 19.441132 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false