methyl 3-(4-bromophenyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 290463
• Molecular Formular: C11H9BrN2O2
• Molecular Mass: 281.10536
• Monoisotopic Mass: 279.98473954
• SMILES: O=C(c1c[nH]nc1c1ccc(Br)cc1)OC
• Canonical SMILES: COC(=O)c1c[nH]nc1c1ccc(cc1)Br
• InChI: InChI=1S/C11H9BrN2O2/c1-16-11(15)9-6-13-14-10(9)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,13,14)
• InChIKey: NSBZXLIETBYGKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-bromophenyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: methyl 3-(4-bromophenyl)-1H-pyrazole-4-carboxylate
• Synonyms: Methyl 3-(4-bromophenyl)-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 1150163-77-1
• PubChem SID: 180675994
• PubChem CID: 46739186

CALCULATED PROPERTIES

• Acid pKa: 9.429954
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0826666
• LogD (pH = 7.4): 3.0787303
• Log P: 3.082735
• Molar Refractivity: 64.1577 cm^3
• Polarizability: 25.279955 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%