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

• ChemBase ID: 289046
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: O=C(c1c(C)c(Br)n[nH]1)OCC
• Canonical SMILES: Cc1c(C(=O)OCC)[nH]nc1Br
• InChI: InChI=1S/C7H9BrN2O2/c1-3-12-7(11)5-4(2)6(8)10-9-5/h3H2,1-2H3,(H,9,10)
• InChIKey: NTESQBJRJKBHKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1257861-04-3
• MDL Number: MFCD20921911
• PubChem SID: 180674577
• PubChem CID: 45790711

CALCULATED PROPERTIES

• Acid pKa: 9.201615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0453274
• LogD (pH = 7.4): 2.0387754
• Log P: 2.0454118
• Molar Refractivity: 49.903 cm^3
• Polarizability: 18.26903 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%