1-tert-butyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 242035
• Molecular Formular: C8H11N3
• Molecular Mass: 149.19304
• Monoisotopic Mass: 149.09529737
• SMILES: n1(ncc(c1)C#N)C(C)(C)C
• Canonical SMILES: N#Cc1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C8H11N3/c1-8(2,3)11-6-7(4-9)5-10-11/h5-6H,1-3H3
• InChIKey: MPAMGIZXDRTXEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 1-tert-butylpyrazole-4-carbonitrile
• Synonyms: 1-tert-butyl-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD16620377
• PubChem SID: 164297945
• PubChem CID: 10953684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3111515
• LogD (pH = 7.4): 1.3111616
• Log P: 1.3111618
• Molar Refractivity: 54.4886 cm^3
• Polarizability: 16.255367 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.142

Product Information

• Purity: 95%