methyl 5-(2-bromophenyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 65012
• Molecular Formular: C11H9BrN2O2
• Molecular Mass: 281.10536
• Monoisotopic Mass: 279.98473954
• SMILES: [nH]1nc(cc1c1ccccc1Br)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c(c1)c1ccccc1Br
• InChI: InChI=1S/C11H9BrN2O2/c1-16-11(15)10-6-9(13-14-10)7-4-2-3-5-8(7)12/h2-6H,1H3,(H,13,14)
• InChIKey: FZYWALYUEMDSIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-bromophenyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 5-(2-bromophenyl)-1H-pyrazole-3-carboxylate
• Synonyms: Methyl 5-(2-bromophenyl)-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 1035235-11-0
• MDL Number: MFCD12400790
• PubChem SID: 162030751
• PubChem CID: 46839989

CALCULATED PROPERTIES

• Acid pKa: 9.152132
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8026416
• LogD (pH = 7.4): 2.7953062
• Log P: 2.8027363
• Molar Refractivity: 64.0352 cm^3
• Polarizability: 25.282734 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.295

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%