1-tert-butyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 258942
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: n1(ncc(c1)C=O)C(C)(C)C
• Canonical SMILES: O=Cc1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C8H12N2O/c1-8(2,3)10-5-7(6-11)4-9-10/h4-6H,1-3H3
• InChIKey: KXRJDLZPCNTHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09939615
• PubChem SID: 164314852
• PubChem CID: 14510324

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1675496
• LogD (pH = 7.4): 1.1675676
• Log P: 1.1675678
• Molar Refractivity: 55.351 cm^3
• Polarizability: 16.325083 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.49

Product Information

• Purity: 95%