tert-butyl 4-formyl-3,5-dimethyl-1H-pyrazole-1-carboxylate

• ChemBase ID: 77076
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: n1c(c(c(n1C(=O)OC(C)(C)C)C)C=O)C
• Canonical SMILES: O=Cc1c(C)nn(c1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16N2O3/c1-7-9(6-14)8(2)13(12-7)10(15)16-11(3,4)5/h6H,1-5H3
• InChIKey: AZJWODKWFMBMCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-formyl-3,5-dimethyl-1H-pyrazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-formyl-3,5-dimethylpyrazole-1-carboxylate
• Synonyms: tert-butyl 4-formyl-3,5-dimethyl-1H-pyrazole-1-carboxylate; tert-Butyl 4-formyl-3,5-dimethyl-1H-pyrazole-1-carboxylate; 3,5-Dimethyl-4-formyl-1H-pyrazole, N1-BOC protected 97%

Database IDs

• CAS Number: 844891-13-0
• MDL Number: MFCD06659076
• PubChem SID: 162041951
• PubChem CID: 2795543

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.313923
• LogD (pH = 7.4): 1.3139235
• Log P: 1.3139235
• Molar Refractivity: 60.7701 cm^3
• Polarizability: 22.567638 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58.5-62.1°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%