ethyl 2-(5-bromo-2-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylate

C13H13BrN2O4 — CID 129246909

IUPACethyl 2-(5-bromo-2-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(-c2cc(Br)ccc2OC)c1=O
InChIInChI=1S/C13H13BrN2O4/c1-3-20-13(18)9-7-15-16(12(9)17)10-6-8(14)4-5-11(10)19-2/h4-7,15H,3H2,1-2H3
InChIKeyFYEWJDKMTVDTQT-UHFFFAOYSA-N
MW341.16 g/mol
LogP2.11
Rot. Bonds4

About ethyl 2-(5-bromo-2-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylate

ethyl 2-(5-bromo-2-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylate (PubChem CID 129246909) has the molecular formula C13H13BrN2O4 and a molecular weight of 341.16 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylate
PubChem CID129246909
Molecular FormulaC13H13BrN2O4
Molecular Weight341.16 g/mol
Exact Mass340.01
IUPAC Nameethyl 2-(5-bromo-2-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(-c2cc(Br)ccc2OC)c1=O
InChIInChI=1S/C13H13BrN2O4/c1-3-20-13(18)9-7-15-16(12(9)17)10-6-8(14)4-5-11(10)19-2/h4-7,15H,3H2,1-2H3
InChIKeyFYEWJDKMTVDTQT-UHFFFAOYSA-N
XLogP2.11
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
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CID 110428281
ethyl 2-[(2-bromophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylate
CID 82995614
ethyl 5-bromo-2-fluorobenzoate
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CID 46311272
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ethyl 4-bromo-2-(methoxymethyl)benzoate
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CID 1068410

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-(5-bromo-2-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylate (CID 129246909) is ethyl 2-(5-bromo-2-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(5-bromo-2-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-(5-bromo-2-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylate is CCOC(=O)c1c[nH]n(-c2cc(Br)ccc2OC)c1=O.
What is the InChIKey of ethyl 2-(5-bromo-2-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylate?
The InChIKey is FYEWJDKMTVDTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4/c1-3-20-13(18)9-7-15-16(12(9)17)10-6-8(14)4-5-11(10)19-2/h4-7,15H,3H2,1-2H3.
What are the key properties of ethyl 2-(5-bromo-2-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylate?
ethyl 2-(5-bromo-2-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylate has a molecular weight of 341.16 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-2-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 129246909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).