4-(1-methyl-1H-pyrazol-4-yl)butanenitrile

• ChemBase ID: 282056
• Molecular Formular: C8H11N3
• Molecular Mass: 149.19304
• Monoisotopic Mass: 149.09529737
• SMILES: n1n(cc(c1)CCCC#N)C
• Canonical SMILES: N#CCCCc1cnn(c1)C
• InChI: InChI=1S/C8H11N3/c1-11-7-8(6-10-11)4-2-3-5-9/h6-7H,2-4H2,1H3
• InChIKey: TXHUQHFIAHWNCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-pyrazol-4-yl)butanenitrile
• IUPAC Traditional name: 4-(1-methylpyrazol-4-yl)butanenitrile
• Synonyms: 4-(1-methyl-1H-pyrazol-4-yl)butanenitrile

Database IDs

• MDL Number: MFCD16990711
• PubChem SID: 180667587
• PubChem CID: 50988987

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9858364
• LogD (pH = 7.4): 0.985939
• Log P: 0.98594034
• Molar Refractivity: 54.4503 cm^3
• Polarizability: 16.1035 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.033

Product Information

• Purity: 95%