5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-ylpyrazole-3-carboxamide

C21H21Cl3N4OS — CID 11677439

IUPAC5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIInChI=1S/C21H21Cl3N4OS/c1-2-14-19(21(29)26-27-10-4-3-5-11-27)25-28(16-7-6-13(22)12-15(16)23)20(14)17-8-9-18(24)30-17/h6-9,12H,2-5,10-11H2,1H3,(H,26,29)
InChIKeyUEXACWCPSKCHSH-UHFFFAOYSA-N
MW483.85 g/mol
LogP6.25
Rot. Bonds5

About 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-ylpyrazole-3-carboxamide

5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-ylpyrazole-3-carboxamide (PubChem CID 11677439) has the molecular formula C21H21Cl3N4OS and a molecular weight of 483.85 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-ylpyrazole-3-carboxamide
PubChem CID11677439
Molecular FormulaC21H21Cl3N4OS
Molecular Weight483.85 g/mol
Exact Mass482.05
IUPAC Name5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIInChI=1S/C21H21Cl3N4OS/c1-2-14-19(21(29)26-27-10-4-3-5-11-27)25-28(16-7-6-13(22)12-15(16)23)20(14)17-8-9-18(24)30-17/h6-9,12H,2-5,10-11H2,1H3,(H,26,29)
InChIKeyUEXACWCPSKCHSH-UHFFFAOYSA-N
XLogP6.25
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.85
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-ylpyrazole-3-carboxamide?
The IUPAC name of 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-ylpyrazole-3-carboxamide (CID 11677439) is 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-ylpyrazole-3-carboxamide is CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1.
What is the InChIKey of 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-ylpyrazole-3-carboxamide?
The InChIKey is UEXACWCPSKCHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N4OS/c1-2-14-19(21(29)26-27-10-4-3-5-11-27)25-28(16-7-6-13(22)12-15(16)23)20(14)17-8-9-18(24)30-17/h6-9,12H,2-5,10-11H2,1H3,(H,26,29).
What are the key properties of 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-ylpyrazole-3-carboxamide?
5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-ylpyrazole-3-carboxamide has a molecular weight of 483.85 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 11677439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).