1-tert-butyl-1H-pyrazole

• ChemBase ID: 277484
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: n1(nccc1)C(C)(C)C
• Canonical SMILES: CC(n1cccn1)(C)C
• InChI: InChI=1S/C7H12N2/c1-7(2,3)9-6-4-5-8-9/h4-6H,1-3H3
• InChIKey: QUSOBKIKODRYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12192641
• PubChem SID: 164333394
• PubChem CID: 13469815

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4549454
• LogD (pH = 7.4): 1.455064
• Log P: 1.4550655
• Molar Refractivity: 48.767 cm^3
• Polarizability: 14.420667 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.494

Product Information

• Purity: 95%