methyl 4-bromo-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 114981
• Molecular Formular: C12H11BrN2O3
• Molecular Mass: 311.13134
• Monoisotopic Mass: 309.99530422
• SMILES: c1(c(c(n[nH]1)c1cc(OC)ccc1)Br)C(=O)OC
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1Br)C(=O)OC
• InChI: InChI=1S/C12H11BrN2O3/c1-17-8-5-3-4-7(6-8)10-9(13)11(15-14-10)12(16)18-2/h3-6H,1-2H3,(H,14,15)
• InChIKey: WRLBFDWKRRLEJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652808
• PubChem SID: 162099802
• PubChem CID: 45496316

CALCULATED PROPERTIES

• Acid pKa: 7.6308155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8419397
• LogD (pH = 7.4): 2.650482
• Log P: 2.8450649
• Molar Refractivity: 70.4984 cm^3
• Polarizability: 27.8533 Å^3
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.112

Product Information

• Purity: 95+%