1-(2,2-dimethylpropyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 798804
• Molecular Formular: C9H13N3
• Molecular Mass: 163.21962
• Monoisotopic Mass: 163.11094743
• SMILES: n1(ncc(c1)C#N)CC(C)(C)C
• Canonical SMILES: N#Cc1cnn(c1)CC(C)(C)C
• InChI: InChI=1S/C9H13N3/c1-9(2,3)7-12-6-8(4-10)5-11-12/h5-6H,7H2,1-3H3
• InChIKey: YGOKTZQPCQFVAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 1-(2,2-dimethylpropyl)pyrazole-4-carbonitrile
• Synonyms: 1-neopentyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 1211592-77-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8794947
• LogD (pH = 7.4): 1.879506
• Log P: 1.8795061
• Molar Refractivity: 58.8253 cm^3
• Polarizability: 18.096256 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%