1-{2-[(tert-butoxy)carbonyl]phenyl}-5-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 53459
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: n1(nc(cc1C)C(=O)O)c1c(C(=O)OC(C)(C)C)cccc1
• Canonical SMILES: O=C(c1ccccc1n1nc(cc1C)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C16H18N2O4/c1-10-9-12(14(19)20)17-18(10)13-8-6-5-7-11(13)15(21)22-16(2,3)4/h5-9H,1-4H3,(H,19,20)
• InChIKey: UHJWTJDFQWRTBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(tert-butoxy)carbonyl]phenyl}-5-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(tert-butoxycarbonyl)phenyl]-5-methylpyrazole-3-carboxylic acid
• Synonyms: tert-Butyl 2-(3-carboxy-5-methyl-1H-pyrazol-1-yl)benzoate; 1-[2-(tert-Butoxycarbonyl)phenyl]-5-methyl-1H-pyrazole-3-carboxylic acid 95+%; 1-{2-[(tert-Butoxy)carbonyl]phenyl}-5-methyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD17167309
• PubChem SID: 162058222
• PubChem CID: 51000248

CALCULATED PROPERTIES

• Acid pKa: 3.1681154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0511285
• LogD (pH = 7.4): -0.091596596
• Log P: 3.3594954
• Molar Refractivity: 82.2845 cm^3
• Polarizability: 31.474014 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%