1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(2-methylsulfinylethyl)pyrazole-3-carboxamide

C20H19Cl2N3O3S — CID 66863225

IUPAC1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(2-methylsulfinylethyl)pyrazole-3-carboxamide
SMILESCOc1c(C(=O)NCCS(C)=O)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2N3O3S/c1-28-19-17(20(26)23-11-12-29(2)27)24-25(16-6-4-3-5-15(16)22)18(19)13-7-9-14(21)10-8-13/h3-10H,11-12H2,1-2H3,(H,23,26)
InChIKeyDTZWFGNGWXISAE-UHFFFAOYSA-N
MW452.36 g/mol
LogP3.96
Rot. Bonds7

About 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(2-methylsulfinylethyl)pyrazole-3-carboxamide

1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(2-methylsulfinylethyl)pyrazole-3-carboxamide (PubChem CID 66863225) has the molecular formula C20H19Cl2N3O3S and a molecular weight of 452.36 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(2-methylsulfinylethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(2-methylsulfinylethyl)pyrazole-3-carboxamide
PubChem CID66863225
Molecular FormulaC20H19Cl2N3O3S
Molecular Weight452.36 g/mol
Exact Mass451.05
IUPAC Name1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(2-methylsulfinylethyl)pyrazole-3-carboxamide
SMILESCOc1c(C(=O)NCCS(C)=O)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2N3O3S/c1-28-19-17(20(26)23-11-12-29(2)27)24-25(16-6-4-3-5-15(16)22)18(19)13-7-9-14(21)10-8-13/h3-10H,11-12H2,1-2H3,(H,23,26)
InChIKeyDTZWFGNGWXISAE-UHFFFAOYSA-N
XLogP3.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(2-methylsulfinylethyl)pyrazole-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(2-methylsulfinylethyl)pyrazole-3-carboxamide (CID 66863225) is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(2-methylsulfinylethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(2-methylsulfinylethyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(2-methylsulfinylethyl)pyrazole-3-carboxamide is COc1c(C(=O)NCCS(C)=O)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(2-methylsulfinylethyl)pyrazole-3-carboxamide?
The InChIKey is DTZWFGNGWXISAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3S/c1-28-19-17(20(26)23-11-12-29(2)27)24-25(16-6-4-3-5-15(16)22)18(19)13-7-9-14(21)10-8-13/h3-10H,11-12H2,1-2H3,(H,23,26).
What are the key properties of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(2-methylsulfinylethyl)pyrazole-3-carboxamide?
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(2-methylsulfinylethyl)pyrazole-3-carboxamide has a molecular weight of 452.36 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(2-methylsulfinylethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 66863225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).