tert-butyl 2-(3-formyl-5-methyl-1H-pyrazol-1-yl)benzoate

• ChemBase ID: 54398
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: n1(nc(cc1C)C=O)c1c(C(=O)OC(C)(C)C)cccc1
• Canonical SMILES: O=Cc1nn(c(c1)C)c1ccccc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H18N2O3/c1-11-9-12(10-19)17-18(11)14-8-6-5-7-13(14)15(20)21-16(2,3)4/h5-10H,1-4H3
• InChIKey: XVZYKUUYTNMBIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(3-formyl-5-methyl-1H-pyrazol-1-yl)benzoate
• IUPAC Traditional name: tert-butyl 2-(3-formyl-5-methylpyrazol-1-yl)benzoate
• Synonyms: tert-Butyl 2-(3-formyl-5-methyl-1H-pyrazol-1-yl)-benzoate; tert-butyl 2-(3-formyl-5-methyl-1H-pyrazol-1-yl)benzoate

Database IDs

• MDL Number: MFCD18426522
• PubChem SID: 162059161
• PubChem CID: 53396418

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7031052
• LogD (pH = 7.4): 3.7031076
• Log P: 3.7031076
• Molar Refractivity: 81.5991 cm^3
• Polarizability: 31.02259 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%