tert-butyl 2-(3-{[(benzyloxy)carbonyl]amino}-5-methyl-1H-pyrazol-1-yl)benzoate

• ChemBase ID: 53782
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: n1(nc(cc1C)NC(=O)OCc1ccccc1)c1c(C(=O)OC(C)(C)C)cccc1
• Canonical SMILES: O=C(Nc1nn(c(c1)C)c1ccccc1C(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C23H25N3O4/c1-16-14-20(24-22(28)29-15-17-10-6-5-7-11-17)25-26(16)19-13-9-8-12-18(19)21(27)30-23(2,3)4/h5-14H,15H2,1-4H3,(H,24,25,28)
• InChIKey: VARLGIVRKZZUDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(3-{[(benzyloxy)carbonyl]amino}-5-methyl-1H-pyrazol-1-yl)benzoate
• IUPAC Traditional name: tert-butyl 2-(3-{[(benzyloxy)carbonyl]amino}-5-methylpyrazol-1-yl)benzoate
• Synonyms: tert-Butyl 2-(3-{[(benzyloxy)carbonyl]amino}-5-methyl-1H-pyrazol-1-yl)benzoate

Database IDs

• MDL Number: MFCD18157648
• PubChem SID: 162058545
• PubChem CID: 53396419

CALCULATED PROPERTIES

• Acid pKa: 12.6121435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4919844
• LogD (pH = 7.4): 5.4919915
• Log P: 5.4919944
• Molar Refractivity: 116.813 cm^3
• Polarizability: 44.282265 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%