5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinyl-N-piperidin-1-ylpyrazole-3-carboxamide

C22H21Cl3N4O2S — CID 24863732

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinyl-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCS(=O)c1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl3N4O2S/c1-32(31)21-19(22(30)27-28-11-3-2-4-12-28)26-29(18-10-9-16(24)13-17(18)25)20(21)14-5-7-15(23)8-6-14/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
InChIKeyLMXGOWNIGCDDEQ-UHFFFAOYSA-N
MW511.86 g/mol
LogP5.37
Rot. Bonds5

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinyl-N-piperidin-1-ylpyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinyl-N-piperidin-1-ylpyrazole-3-carboxamide (PubChem CID 24863732) has the molecular formula C22H21Cl3N4O2S and a molecular weight of 511.86 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinyl-N-piperidin-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinyl-N-piperidin-1-ylpyrazole-3-carboxamide
PubChem CID24863732
Molecular FormulaC22H21Cl3N4O2S
Molecular Weight511.86 g/mol
Exact Mass510.05
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinyl-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCS(=O)c1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl3N4O2S/c1-32(31)21-19(22(30)27-28-11-3-2-4-12-28)26-29(18-10-9-16(24)13-17(18)25)20(21)14-5-7-15(23)8-6-14/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
InChIKeyLMXGOWNIGCDDEQ-UHFFFAOYSA-N
XLogP5.37
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.86
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinyl-N-piperidin-1-ylpyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinyl-N-piperidin-1-ylpyrazole-3-carboxamide (CID 24863732) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinyl-N-piperidin-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinyl-N-piperidin-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinyl-N-piperidin-1-ylpyrazole-3-carboxamide is CS(=O)c1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinyl-N-piperidin-1-ylpyrazole-3-carboxamide?
The InChIKey is LMXGOWNIGCDDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3N4O2S/c1-32(31)21-19(22(30)27-28-11-3-2-4-12-28)26-29(18-10-9-16(24)13-17(18)25)20(21)14-5-7-15(23)8-6-14/h5-10,13H,2-4,11-12H2,1H3,(H,27,30).
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinyl-N-piperidin-1-ylpyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinyl-N-piperidin-1-ylpyrazole-3-carboxamide has a molecular weight of 511.86 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinyl-N-piperidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 24863732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).