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

C22H21Cl3N4OS — CID 23624319

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanyl-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCSc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl3N4OS/c1-31-21-19(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)
InChIKeyMDNGVPOVESSODT-UHFFFAOYSA-N
MW495.86 g/mol
LogP6.35
Rot. Bonds5

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

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanyl-N-piperidin-1-ylpyrazole-3-carboxamide (PubChem CID 23624319) has the molecular formula C22H21Cl3N4OS and a molecular weight of 495.86 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanyl-N-piperidin-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanyl-N-piperidin-1-ylpyrazole-3-carboxamide
PubChem CID23624319
Molecular FormulaC22H21Cl3N4OS
Molecular Weight495.86 g/mol
Exact Mass494.05
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanyl-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCSc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl3N4OS/c1-31-21-19(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)
InChIKeyMDNGVPOVESSODT-UHFFFAOYSA-N
XLogP6.35
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.86
LogP ≤ 56.35
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-methylsulfanyl-N-piperidin-1-ylpyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanyl-N-piperidin-1-ylpyrazole-3-carboxamide (CID 23624319) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanyl-N-piperidin-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanyl-N-piperidin-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanyl-N-piperidin-1-ylpyrazole-3-carboxamide is CSc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanyl-N-piperidin-1-ylpyrazole-3-carboxamide?
The InChIKey is MDNGVPOVESSODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3N4OS/c1-31-21-19(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-methylsulfanyl-N-piperidin-1-ylpyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanyl-N-piperidin-1-ylpyrazole-3-carboxamide has a molecular weight of 495.86 g/mol, XLogP of 6.35, 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-methylsulfanyl-N-piperidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 23624319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).