1-ethyl-1H-pyrazole-3-carbonitrile

• ChemBase ID: 58593
• Molecular Formular: C6H7N3
• Molecular Mass: 121.13988
• Monoisotopic Mass: 121.06399724
• SMILES: n1c(ccn1CC)C#N
• Canonical SMILES: N#Cc1ccn(n1)CC
• InChI: InChI=1S/C6H7N3/c1-2-9-4-3-6(5-7)8-9/h3-4H,2H2,1H3
• InChIKey: HUECRBCJOIYWSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-pyrazole-3-carbonitrile
• IUPAC Traditional name: 1-ethylpyrazole-3-carbonitrile
• Synonyms: 1-Ethyl-1H-pyrazole-3-carbonitrile

Database IDs

• CAS Number: 1006471-40-4
• MDL Number: MFCD04969701
• PubChem SID: 162063356
• PubChem CID: 19620692

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9998591
• LogD (pH = 7.4): 0.99986035
• Log P: 0.99986035
• Molar Refractivity: 45.0596 cm^3
• Polarizability: 12.583265 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false