methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
Basic information
- CAS
78842-74-7- Standard SMILES
COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1- InChIKey
IRKMOAWZRZMSCU-UHFFFAOYSA-N- Molecular formula
- C11H9BrN2O2
- Average molar mass
- 281.1 g/mol
- Monoisotopic mass
- 279.98474
Overview
3-(4-bromophenyl)-1H-pyrazole-5-carboxylic acid methyl ester is a member of pyrazoles and a ring assembly.
Names & identifiers
- Preferred name
- methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
- IUPAC
- methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
- English name
- Methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
- Molecular formula
- C11H9BrN2O2
- Molecular weight
- 281.11
Names & synonyms
methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate78842-74-7DTXSID10390525RefChem:354677DTXCID20341386methyl 5-(4-bromophenyl)-1H-pyrazole-3-carboxylateMFCD07329866MLS-0056974.00013-(4-bromophenyl)-1H-pyrazole-5-carboxylic acid methyl esterMLS000085371SCHEMBL855912SCHEMBL3448539
Show more names
3-parabromophenyl-5-methyl formate-1H-pyridineazole1H-Pyrazole-3-carboxylic acid, 5-(4-bromophenyl)-, methyl ester
CHEMBL1374184BDBM41863cid_3239557CHEBI:120999HMS2186K13AKOS000112480AKOS001689806EBC-612349
Database identifiers
- CAS
78842-74-7- PubChem CID
- 3239557
- DTXSID
DTXSID10390525- ChEMBL
CHEMBL1374184- ChEBI
CHEBI:120999
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 55 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 254
Physicochemical properties
- Boiling point
- 465.8 · 465.8±35.0 °C(Predicted)
- Density
- 1.558 · 1.558±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 9.84 · 9.84±0.10(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: 3-(4-bromophenyl)-1H-pyrazole-5-carboxylic acid methyl ester is a ring assembly and a member of pyrazoles.
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Compound notes
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