methyl 4-bromo-3-phenyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 114928
• Molecular Formular: C11H9BrN2O2
• Molecular Mass: 281.10536
• Monoisotopic Mass: 279.98473954
• SMILES: c1(c(c(n[nH]1)c1ccccc1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1Br)c1ccccc1
• InChI: InChI=1S/C11H9BrN2O2/c1-16-11(15)10-8(12)9(13-14-10)7-5-3-2-4-6-7/h2-6H,1H3,(H,13,14)
• InChIKey: WDFHIQDPKMOKRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-3-phenyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 4-bromo-5-phenyl-2H-pyrazole-3-carboxylate
• Synonyms: methyl 4-bromo-3-phenyl-1H-pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD13704816
• PubChem SID: 162099951
• PubChem CID: 45496287

CALCULATED PROPERTIES

• Acid pKa: 7.6762347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9999197
• LogD (pH = 7.4): 2.8238063
• Log P: 3.002736
• Molar Refractivity: 64.0352 cm^3
• Polarizability: 25.29631 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.119

Product Information

• Purity: 95+%