ethyl 2-(4-bromophenyl)-3-oxo-1H-pyrazole-4-carboxylate

C12H11BrN2O3 — CID 15453913

IUPACethyl 2-(4-bromophenyl)-3-oxo-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(-c2ccc(Br)cc2)c1=O
InChIInChI=1S/C12H11BrN2O3/c1-2-18-12(17)10-7-14-15(11(10)16)9-5-3-8(13)4-6-9/h3-7,14H,2H2,1H3
InChIKeyGEMFBCLZALGPQO-UHFFFAOYSA-N
MW311.14 g/mol
LogP2.10
Rot. Bonds3

About ethyl 2-(4-bromophenyl)-3-oxo-1H-pyrazole-4-carboxylate

ethyl 2-(4-bromophenyl)-3-oxo-1H-pyrazole-4-carboxylate (PubChem CID 15453913) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-3-oxo-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-3-oxo-1H-pyrazole-4-carboxylate
PubChem CID15453913
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Nameethyl 2-(4-bromophenyl)-3-oxo-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(-c2ccc(Br)cc2)c1=O
InChIInChI=1S/C12H11BrN2O3/c1-2-18-12(17)10-7-14-15(11(10)16)9-5-3-8(13)4-6-9/h3-7,14H,2H2,1H3
InChIKeyGEMFBCLZALGPQO-UHFFFAOYSA-N
XLogP2.10
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-3-oxo-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-bromophenyl)-3-oxo-1H-pyrazole-4-carboxylate (CID 15453913) is ethyl 2-(4-bromophenyl)-3-oxo-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-3-oxo-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-3-oxo-1H-pyrazole-4-carboxylate is CCOC(=O)c1c[nH]n(-c2ccc(Br)cc2)c1=O.
What is the InChIKey of ethyl 2-(4-bromophenyl)-3-oxo-1H-pyrazole-4-carboxylate?
The InChIKey is GEMFBCLZALGPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-2-18-12(17)10-7-14-15(11(10)16)9-5-3-8(13)4-6-9/h3-7,14H,2H2,1H3.
What are the key properties of ethyl 2-(4-bromophenyl)-3-oxo-1H-pyrazole-4-carboxylate?
ethyl 2-(4-bromophenyl)-3-oxo-1H-pyrazole-4-carboxylate has a molecular weight of 311.14 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-3-oxo-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 15453913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).