N-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide

C20H20ClN5O5S — CID 55667115

IUPACN-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C20H20ClN5O5S/c1-3-24(4-2)32(30,31)16-8-9-17(21)19(13-16)22-20(27)18-10-11-25(23-18)14-6-5-7-15(12-14)26(28)29/h5-13H,3-4H2,1-2H3,(H,22,27)
InChIKeyVKOLHNFXCCLYOB-UHFFFAOYSA-N
MW477.93 g/mol
LogP3.72
Rot. Bonds8

About N-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide

N-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 55667115) has the molecular formula C20H20ClN5O5S and a molecular weight of 477.93 g/mol. Its IUPAC name is N-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
PubChem CID55667115
Molecular FormulaC20H20ClN5O5S
Molecular Weight477.93 g/mol
Exact Mass477.09
IUPAC NameN-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C20H20ClN5O5S/c1-3-24(4-2)32(30,31)16-8-9-17(21)19(13-16)22-20(27)18-10-11-25(23-18)14-6-5-7-15(12-14)26(28)29/h5-13H,3-4H2,1-2H3,(H,22,27)
InChIKeyVKOLHNFXCCLYOB-UHFFFAOYSA-N
XLogP3.72
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(2-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38484159
N-[5-(diethylsulfamoyl)-2-(ethylamino)phenyl]-1-phenylpyrazole-3-carboxamide
CID 78869822
N-[2-methyl-5-(propanoylamino)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 46467564
N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55890839
1-(3-nitrophenyl)-N-[3-(propylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 46485583
2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119199289
N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
CID 119570628
N-(2-amino-2-oxoethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 60959424
3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119170073
N-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38417021
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55668470
2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 119192092

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide (CID 55667115) is N-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide is CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)c1.
What is the InChIKey of N-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is VKOLHNFXCCLYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O5S/c1-3-24(4-2)32(30,31)16-8-9-17(21)19(13-16)22-20(27)18-10-11-25(23-18)14-6-5-7-15(12-14)26(28)29/h5-13H,3-4H2,1-2H3,(H,22,27).
What are the key properties of N-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 477.93 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 55667115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).