5-(4-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid

C16H11Cl3N2O2S — CID 11502241

IUPAC5-(4-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid
SMILESCCc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1cc(Cl)cs1
InChIInChI=1S/C16H11Cl3N2O2S/c1-2-10-14(16(22)23)20-21(12-4-3-8(17)5-11(12)19)15(10)13-6-9(18)7-24-13/h3-7H,2H2,1H3,(H,22,23)
InChIKeyMDZFAGBSVGMZNW-UHFFFAOYSA-N
MW401.70 g/mol
LogP5.82
Rot. Bonds4

About 5-(4-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid

5-(4-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid (PubChem CID 11502241) has the molecular formula C16H11Cl3N2O2S and a molecular weight of 401.70 g/mol. Its IUPAC name is 5-(4-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid
PubChem CID11502241
Molecular FormulaC16H11Cl3N2O2S
Molecular Weight401.70 g/mol
Exact Mass399.96
IUPAC Name5-(4-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid
SMILESCCc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1cc(Cl)cs1
InChIInChI=1S/C16H11Cl3N2O2S/c1-2-10-14(16(22)23)20-21(12-4-3-8(17)5-11(12)19)15(10)13-6-9(18)7-24-13/h3-7H,2H2,1H3,(H,22,23)
InChIKeyMDZFAGBSVGMZNW-UHFFFAOYSA-N
XLogP5.82
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.70
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(4-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid (CID 11502241) is 5-(4-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(4-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid is CCc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1cc(Cl)cs1.
What is the InChIKey of 5-(4-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid?
The InChIKey is MDZFAGBSVGMZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N2O2S/c1-2-10-14(16(22)23)20-21(12-4-3-8(17)5-11(12)19)15(10)13-6-9(18)7-24-13/h3-7H,2H2,1H3,(H,22,23).
What are the key properties of 5-(4-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid?
5-(4-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid has a molecular weight of 401.70 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 11502241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).