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

• ChemBase ID: 56039
• Molecular Formular: C5H5BrN2O2
• Molecular Mass: 205.0094
• Monoisotopic Mass: 203.95343941
• SMILES: COC(=O)c1c(cn[nH]1)Br
• Canonical SMILES: COC(=O)c1c(Br)cn[nH]1
• InChI: InChI=1S/C5H5BrN2O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,1H3,(H,7,8)
• InChIKey: KWQDACZQHJCUNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-1H-pyrazole-5-carboxylate; methyl 4-bromo-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-bromo-2H-pyrazole-3-carboxylate; methyl 4-bromo-1H-pyrazole-3-carboxylate
• Synonyms: Methyl 4-bromo-1H-pyrazole-5-carboxylate; 4-Bromo-3-(methoxycarbonyl)-1H-pyrazole; Methyl 4-bromo-1H-pyrazole-5-carboxylate; Methyl 4-bromo-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 81190-89-8
• MDL Number: MFCD00466326; MFCD00619124
• PubChem SID: 162060802
• PubChem CID: 2828046

CALCULATED PROPERTIES

• Acid pKa: 7.2593403
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96234995
• LogD (pH = 7.4): 0.6070672
• Log P: 0.9696605
• Molar Refractivity: 39.271 cm^3
• Polarizability: 14.724907 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%