N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide

C22H15ClN6O5S2 — CID 155968929

IUPACN-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)NS(=O)(=O)c2csc(-c3ccc(Cl)cc3)n2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C22H15ClN6O5S2/c23-16-6-2-15(3-7-16)22-25-19(13-35-22)36(33,34)27-21(30)18-12-28(11-1-10-24)26-20(18)14-4-8-17(9-5-14)29(31)32/h2-9,12-13H,1,11H2,(H,27,30)
InChIKeyPBCSKYHFTRCTMY-UHFFFAOYSA-N
MW542.99 g/mol
LogP4.27
Rot. Bonds8

About N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide

N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 155968929) has the molecular formula C22H15ClN6O5S2 and a molecular weight of 542.99 g/mol. Its IUPAC name is N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID155968929
Molecular FormulaC22H15ClN6O5S2
Molecular Weight542.99 g/mol
Exact Mass542.02
IUPAC NameN-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)NS(=O)(=O)c2csc(-c3ccc(Cl)cc3)n2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C22H15ClN6O5S2/c23-16-6-2-15(3-7-16)22-25-19(13-35-22)36(33,34)27-21(30)18-12-28(11-1-10-24)26-20(18)14-4-8-17(9-5-14)29(31)32/h2-9,12-13H,1,11H2,(H,27,30)
InChIKeyPBCSKYHFTRCTMY-UHFFFAOYSA-N
XLogP4.27
TPSA160.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.99
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 2534939
3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
CID 6488245
1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)pyrazole-4-carboxamide
CID 2966748
1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)-N-(3-nitrophenyl)pyrazole-4-carboxamide
CID 2490005
1-(2-cyanoethyl)-3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 6483997
1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid
CID 2333905
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 86968529
N-(3-carbamoyl-4-fluorophenyl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 94491182
3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8832954
3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
CID 6488238
methyl 3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]propanoate
CID 107039821
3-[[1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 2474147

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide (CID 155968929) is N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide is N#CCCn1cc(C(=O)NS(=O)(=O)c2csc(-c3ccc(Cl)cc3)n2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is PBCSKYHFTRCTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN6O5S2/c23-16-6-2-15(3-7-16)22-25-19(13-35-22)36(33,34)27-21(30)18-12-28(11-1-10-24)26-20(18)14-4-8-17(9-5-14)29(31)32/h2-9,12-13H,1,11H2,(H,27,30).
What are the key properties of N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide?
N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 542.99 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]-1-(2-cyanoethyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 155968929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).