5-{[(tert-butoxy)carbonyl]amino}-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 812055
• Molecular Formular: C15H16FN3O4
• Molecular Mass: 321.3036432
• Monoisotopic Mass: 321.11248423
• SMILES: n1(ncc(c1NC(=O)OC(C)(C)C)C(=O)O)c1ccc(cc1)F
• Canonical SMILES: O=C(OC(C)(C)C)Nc1c(cnn1c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C15H16FN3O4/c1-15(2,3)23-14(22)18-12-11(13(20)21)8-17-19(12)10-6-4-9(16)5-7-10/h4-8H,1-3H3,(H,18,22)(H,20,21)
• InChIKey: GCJDNHIWKCXZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(tert-butoxy)carbonyl]amino}-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-[(tert-butoxycarbonyl)amino]-1-(4-fluorophenyl)pyrazole-4-carboxylic acid
• Synonyms: 5-(BOC-AMINO)-1-(4-FLUORO-PHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 1017781-25-7

CALCULATED PROPERTIES

• Acid pKa: 3.3162413
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.69039524
• LogD (pH = 7.4): -0.5634129
• Log P: 2.8596013
• Molar Refractivity: 81.4378 cm^3
• Polarizability: 30.610722 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%