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

C18H18N4O4S — CID 22775075

IUPAC3,5-dimethyl-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccccc3)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O4S/c1-12-9-10-15(11-17(12)22(23)24)20-27(25,26)18-13(2)19-21(14(18)3)16-7-5-4-6-8-16/h4-11,20H,1-3H3
InChIKeyHLMGSHYKKNQJMJ-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.51
Rot. Bonds5

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

3,5-dimethyl-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-sulfonamide (PubChem CID 22775075) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 3,5-dimethyl-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-sulfonamide
PubChem CID22775075
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name3,5-dimethyl-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccccc3)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O4S/c1-12-9-10-15(11-17(12)22(23)24)20-27(25,26)18-13(2)19-21(14(18)3)16-7-5-4-6-8-16/h4-11,20H,1-3H3
InChIKeyHLMGSHYKKNQJMJ-UHFFFAOYSA-N
XLogP3.51
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.51
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

N-(4-chloro-3-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22775113
N-(4-bromo-3-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22774681
N-(3,4-dichlorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22773571
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-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22202650
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-(2,5-dimethylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22773697
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 29316313
3,4-dimethyl-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
CID 22775051
3,5-dimethyl-N-[4-[(2-methylpyrimidin-4-yl)sulfamoyl]phenyl]-1-phenylpyrazole-4-sulfonamide
CID 19683694

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-sulfonamide (CID 22775075) is 3,5-dimethyl-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-sulfonamide is Cc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccccc3)c2C)cc1[N+](=O)[O-].
What is the InChIKey of 3,5-dimethyl-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-sulfonamide?
The InChIKey is HLMGSHYKKNQJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-12-9-10-15(11-17(12)22(23)24)20-27(25,26)18-13(2)19-21(14(18)3)16-7-5-4-6-8-16/h4-11,20H,1-3H3.
What are the key properties of 3,5-dimethyl-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-sulfonamide?
3,5-dimethyl-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-sulfonamide has a molecular weight of 386.43 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-sulfonamide is sourced from PubChem (CID 22775075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).