N-(4-chloro-3-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide

C17H15ClN4O4S — CID 22775113

IUPACN-(4-chloro-3-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1S(=O)(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN4O4S/c1-11-17(12(2)21(19-11)14-6-4-3-5-7-14)27(25,26)20-13-8-9-15(18)16(10-13)22(23)24/h3-10,20H,1-2H3
InChIKeyYDWFKSAXEYFGAJ-UHFFFAOYSA-N
MW406.85 g/mol
LogP3.85
Rot. Bonds5

About N-(4-chloro-3-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide

N-(4-chloro-3-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide (PubChem CID 22775113) has the molecular formula C17H15ClN4O4S and a molecular weight of 406.85 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
PubChem CID22775113
Molecular FormulaC17H15ClN4O4S
Molecular Weight406.85 g/mol
Exact Mass406.05
IUPAC NameN-(4-chloro-3-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1S(=O)(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN4O4S/c1-11-17(12(2)21(19-11)14-6-4-3-5-7-14)27(25,26)20-13-8-9-15(18)16(10-13)22(23)24/h3-10,20H,1-2H3
InChIKeyYDWFKSAXEYFGAJ-UHFFFAOYSA-N
XLogP3.85
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3,5-dimethyl-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-sulfonamide
CID 22775075
N-(3,4-dichlorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22773571
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22202650
N-(4-bromo-3-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22774681
3,5-dimethyl-N-[4-(methylsulfamoyl)phenyl]-1-phenylpyrazole-4-sulfonamide
CID 22203263
N-(4-fluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22773337
N-(3-chloro-4-fluorophenyl)-1-(4-chlorophenyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 53076151
N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22774079
N-[4-(dimethylamino)phenyl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22774990
N-(4-bromo-2-chlorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22774641
N-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrazole-4-sulfonamide
CID 22775112
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22771888

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide (CID 22775113) is N-(4-chloro-3-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide is Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
The InChIKey is YDWFKSAXEYFGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O4S/c1-11-17(12(2)21(19-11)14-6-4-3-5-7-14)27(25,26)20-13-8-9-15(18)16(10-13)22(23)24/h3-10,20H,1-2H3.
What are the key properties of N-(4-chloro-3-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
N-(4-chloro-3-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide has a molecular weight of 406.85 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide is sourced from PubChem (CID 22775113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).