tert-butyl 3-(4-bromophenyl)-1H-pyrazole-1-carboxylate

• ChemBase ID: 291147
• Molecular Formular: C14H15BrN2O2
• Molecular Mass: 323.1851
• Monoisotopic Mass: 322.03168973
• SMILES: O=C(n1nc(c2ccc(Br)cc2)cc1)OC(C)(C)C
• Canonical SMILES: O=C(n1ccc(n1)c1ccc(cc1)Br)OC(C)(C)C
• InChI: InChI=1S/C14H15BrN2O2/c1-14(2,3)19-13(18)17-9-8-12(16-17)10-4-6-11(15)7-5-10/h4-9H,1-3H3
• InChIKey: ADHWVLXKXGZHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(4-bromophenyl)-1H-pyrazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(4-bromophenyl)pyrazole-1-carboxylate
• Synonyms: tert-Butyl 3-(4-bromophenyl)-1H-pyrazole-1-carboxylate

Database IDs

• CAS Number: 1199773-38-0
• MDL Number: MFCD13195721
• PubChem SID: 180676678
• PubChem CID: 53216915

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.072318
• LogD (pH = 7.4): 4.072318
• Log P: 4.072318
• Molar Refractivity: 76.8319 cm^3
• Polarizability: 30.759146 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%