5-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-4-ethylpyrazole-3-carboxylic acid

C16H12BrClN2O2S — CID 11538829

IUPAC5-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-4-ethylpyrazole-3-carboxylic acid
SMILESCCc1c(C(=O)O)nn(-c2ccc(Cl)cc2)c1-c1cc(Br)cs1
InChIInChI=1S/C16H12BrClN2O2S/c1-2-12-14(16(21)22)19-20(11-5-3-10(18)4-6-11)15(12)13-7-9(17)8-23-13/h3-8H,2H2,1H3,(H,21,22)
InChIKeyYGSPIXLOKBZOCT-UHFFFAOYSA-N
MW411.71 g/mol
LogP5.28
Rot. Bonds4

About 5-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-4-ethylpyrazole-3-carboxylic acid

5-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-4-ethylpyrazole-3-carboxylic acid (PubChem CID 11538829) has the molecular formula C16H12BrClN2O2S and a molecular weight of 411.71 g/mol. Its IUPAC name is 5-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-4-ethylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-4-ethylpyrazole-3-carboxylic acid
PubChem CID11538829
Molecular FormulaC16H12BrClN2O2S
Molecular Weight411.71 g/mol
Exact Mass409.95
IUPAC Name5-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-4-ethylpyrazole-3-carboxylic acid
SMILESCCc1c(C(=O)O)nn(-c2ccc(Cl)cc2)c1-c1cc(Br)cs1
InChIInChI=1S/C16H12BrClN2O2S/c1-2-12-14(16(21)22)19-20(11-5-3-10(18)4-6-11)15(12)13-7-9(17)8-23-13/h3-8H,2H2,1H3,(H,21,22)
InChIKeyYGSPIXLOKBZOCT-UHFFFAOYSA-N
XLogP5.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.71
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-4-ethylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-4-ethylpyrazole-3-carboxylic acid (CID 11538829) is 5-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-4-ethylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-4-ethylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-4-ethylpyrazole-3-carboxylic acid is CCc1c(C(=O)O)nn(-c2ccc(Cl)cc2)c1-c1cc(Br)cs1.
What is the InChIKey of 5-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-4-ethylpyrazole-3-carboxylic acid?
The InChIKey is YGSPIXLOKBZOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2O2S/c1-2-12-14(16(21)22)19-20(11-5-3-10(18)4-6-11)15(12)13-7-9(17)8-23-13/h3-8H,2H2,1H3,(H,21,22).
What are the key properties of 5-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-4-ethylpyrazole-3-carboxylic acid?
5-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-4-ethylpyrazole-3-carboxylic acid has a molecular weight of 411.71 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-4-ethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 11538829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).