5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrazole-3-carboxamide

C23H23Cl3N4O3S — CID 57343550

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2CCN(S(C)(=O)=O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H23Cl3N4O3S/c1-14-21(23(31)27-18-9-11-29(12-10-18)34(2,32)33)28-30(20-8-7-17(25)13-19(20)26)22(14)15-3-5-16(24)6-4-15/h3-8,13,18H,9-12H2,1-2H3,(H,27,31)
InChIKeyADXCWXPBLZGWAT-UHFFFAOYSA-N
MW541.89 g/mol
LogP4.96
Rot. Bonds5

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrazole-3-carboxamide (PubChem CID 57343550) has the molecular formula C23H23Cl3N4O3S and a molecular weight of 541.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrazole-3-carboxamide
PubChem CID57343550
Molecular FormulaC23H23Cl3N4O3S
Molecular Weight541.89 g/mol
Exact Mass540.06
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2CCN(S(C)(=O)=O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H23Cl3N4O3S/c1-14-21(23(31)27-18-9-11-29(12-10-18)34(2,32)33)28-30(20-8-7-17(25)13-19(20)26)22(14)15-3-5-16(24)6-4-15/h3-8,13,18H,9-12H2,1-2H3,(H,27,31)
InChIKeyADXCWXPBLZGWAT-UHFFFAOYSA-N
XLogP4.96
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.89
LogP ≤ 54.96
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-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrazole-3-carboxamide (CID 57343550) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrazole-3-carboxamide is Cc1c(C(=O)NC2CCN(S(C)(=O)=O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrazole-3-carboxamide?
The InChIKey is ADXCWXPBLZGWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl3N4O3S/c1-14-21(23(31)27-18-9-11-29(12-10-18)34(2,32)33)28-30(20-8-7-17(25)13-19(20)26)22(14)15-3-5-16(24)6-4-15/h3-8,13,18H,9-12H2,1-2H3,(H,27,31).
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrazole-3-carboxamide has a molecular weight of 541.89 g/mol, XLogP of 4.96, 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-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 57343550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).