1-tert-butyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 81102
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: n1(nc(C)c(c1C)C=O)C(C)(C)C
• Canonical SMILES: O=Cc1c(C)nn(c1C)C(C)(C)C
• InChI: InChI=1S/C10H16N2O/c1-7-9(6-13)8(2)12(11-7)10(3,4)5/h6H,1-5H3
• InChIKey: WQHXOHHEPNBXMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-tert-butyl-3,5-dimethylpyrazole-4-carbaldehyde
• Synonyms: 1-tert-butyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde; 1-tert-Butyl-3,5-dimethyl-1H-pyrazole-4-carboxaldehyde; 1-(tert-butyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde; 1-(tert-Butyl)-3,5-dimethyl-1H-pyrazole-4-carboxaldehyde; 1-特-丁基-3,5-二甲基-1H-吡咯-4-甲醛

Database IDs

• CAS Number: 647824-51-9
• MDL Number: MFCD00120293
• PubChem SID: 162068221
• PubChem CID: 2776936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4979014
• LogD (pH = 7.4): 1.4984919
• Log P: 1.4984994
• Molar Refractivity: 65.0922 cm^3
• Polarizability: 19.845972 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-61°C
• Hydrophobicity(logP): 1.968

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%