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

C22H21Cl2N3O2S — CID 66862919

IUPAC1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(thian-4-yl)pyrazole-3-carboxamide
SMILESCOc1c(C(=O)NC2CCSCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl2N3O2S/c1-29-21-19(22(28)25-16-10-12-30-13-11-16)26-27(18-5-3-2-4-17(18)24)20(21)14-6-8-15(23)9-7-14/h2-9,16H,10-13H2,1H3,(H,25,28)
InChIKeyYXAXHFJHMOMOFL-UHFFFAOYSA-N
MW462.40 g/mol
LogP5.48
Rot. Bonds5

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

1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(thian-4-yl)pyrazole-3-carboxamide (PubChem CID 66862919) has the molecular formula C22H21Cl2N3O2S and a molecular weight of 462.40 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(thian-4-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(thian-4-yl)pyrazole-3-carboxamide
PubChem CID66862919
Molecular FormulaC22H21Cl2N3O2S
Molecular Weight462.40 g/mol
Exact Mass461.07
IUPAC Name1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(thian-4-yl)pyrazole-3-carboxamide
SMILESCOc1c(C(=O)NC2CCSCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl2N3O2S/c1-29-21-19(22(28)25-16-10-12-30-13-11-16)26-27(18-5-3-2-4-17(18)24)20(21)14-6-8-15(23)9-7-14/h2-9,16H,10-13H2,1H3,(H,25,28)
InChIKeyYXAXHFJHMOMOFL-UHFFFAOYSA-N
XLogP5.48
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.40
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-acetylpyrrolidin-3-yl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxypyrazole-3-carboxamide
CID 66862608
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(2-methylsulfinylethyl)pyrazole-3-carboxamide
CID 66863225
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(2-oxopiperidin-1-yl)pyrazole-3-carboxamide
CID 131863756
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrazole-3-carboxamide
CID 16717851
1-(2-chlorophenyl)-5-methyl-N-(thian-4-yl)pyrazole-4-carboxamide
CID 56788134
5-(4-chlorophenyl)-N-cyclopentyl-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 23652123
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-[2-(ethylcarbamoylamino)ethoxy]-N-pyrrolidin-1-ylpyrazole-3-carboxamide
CID 66863165
1-(2-chlorophenyl)-4-methoxy-N-(1-sulfinyl-1,4-thiazinan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 66863480
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-(2,3-dihydro-1H-inden-1-yl)pyrazole-3-carboxamide
CID 46224977
ethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate
CID 58763925
ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate
CID 58760952
1-(2-chlorophenyl)-N-cycloheptyl-6-methyl-4-oxopyridazine-3-carboxamide
CID 9082115

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(thian-4-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(thian-4-yl)pyrazole-3-carboxamide (CID 66862919) is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(thian-4-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(thian-4-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(thian-4-yl)pyrazole-3-carboxamide is COc1c(C(=O)NC2CCSCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(thian-4-yl)pyrazole-3-carboxamide?
The InChIKey is YXAXHFJHMOMOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2S/c1-29-21-19(22(28)25-16-10-12-30-13-11-16)26-27(18-5-3-2-4-17(18)24)20(21)14-6-8-15(23)9-7-14/h2-9,16H,10-13H2,1H3,(H,25,28).
What are the key properties of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(thian-4-yl)pyrazole-3-carboxamide?
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(thian-4-yl)pyrazole-3-carboxamide has a molecular weight of 462.40 g/mol, XLogP of 5.48, 5 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-(thian-4-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 66862919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).