ethyl 5-(3-bromophenyl)-1-methylpyrazole-3-carboxylate

C13H13BrN2O2 — CID 57428257

IUPACethyl 5-(3-bromophenyl)-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(Br)c2)n(C)n1
InChIInChI=1S/C13H13BrN2O2/c1-3-18-13(17)11-8-12(16(2)15-11)9-5-4-6-10(14)7-9/h4-8H,3H2,1-2H3
InChIKeyWJQBCAKQPSSFLF-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.03
Rot. Bonds3

About ethyl 5-(3-bromophenyl)-1-methylpyrazole-3-carboxylate

ethyl 5-(3-bromophenyl)-1-methylpyrazole-3-carboxylate (PubChem CID 57428257) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is ethyl 5-(3-bromophenyl)-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-bromophenyl)-1-methylpyrazole-3-carboxylate
PubChem CID57428257
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Nameethyl 5-(3-bromophenyl)-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(Br)c2)n(C)n1
InChIInChI=1S/C13H13BrN2O2/c1-3-18-13(17)11-8-12(16(2)15-11)9-5-4-6-10(14)7-9/h4-8H,3H2,1-2H3
InChIKeyWJQBCAKQPSSFLF-UHFFFAOYSA-N
XLogP3.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate
CID 67452186
ethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate
CID 42878867
ethyl 5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxylate
CID 75176283
5-(3-bromophenyl)-1,3-dimethylpyrazole
CID 116856814
ethyl 1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 52951154
ethyl 4-[[5-(3-methoxyphenyl)-1-methylpyrazole-3-carbonyl]amino]benzoate
CID 110336423
ethyl 5-fluoro-1-methylpyrazole-3-carboxylate
CID 155722987
ethyl 5-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-methylpyrazole-3-carboxylate
CID 118617465
ethyl 5-(5-chloro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 118562617
carbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate
CID 160757130
ethyl 1-methyl-5-[2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrazole-3-carboxylate
CID 90275682
ethyl 6-(3-bromophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate
CID 91757030

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-bromophenyl)-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(3-bromophenyl)-1-methylpyrazole-3-carboxylate (CID 57428257) is ethyl 5-(3-bromophenyl)-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-bromophenyl)-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3-bromophenyl)-1-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(Br)c2)n(C)n1.
What is the InChIKey of ethyl 5-(3-bromophenyl)-1-methylpyrazole-3-carboxylate?
The InChIKey is WJQBCAKQPSSFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-3-18-13(17)11-8-12(16(2)15-11)9-5-4-6-10(14)7-9/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 5-(3-bromophenyl)-1-methylpyrazole-3-carboxylate?
ethyl 5-(3-bromophenyl)-1-methylpyrazole-3-carboxylate has a molecular weight of 309.16 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-bromophenyl)-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 57428257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).