N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-methyl-5-nitrobenzenesulfonamide

C19H20N4O4S — CID 25342534

IUPACN-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc(-n2nc(C)c(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2C)cc1
InChIInChI=1S/C19H20N4O4S/c1-12-5-8-16(9-6-12)22-15(4)19(14(3)20-22)21-28(26,27)18-11-17(23(24)25)10-7-13(18)2/h5-11,21H,1-4H3
InChIKeyGWBCSOXFDHVRLM-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.81
Rot. Bonds5

About N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-methyl-5-nitrobenzenesulfonamide

N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 25342534) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID25342534
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC NameN-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc(-n2nc(C)c(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2C)cc1
InChIInChI=1S/C19H20N4O4S/c1-12-5-8-16(9-6-12)22-15(4)19(14(3)20-22)21-28(26,27)18-11-17(23(24)25)10-7-13(18)2/h5-11,21H,1-4H3
InChIKeyGWBCSOXFDHVRLM-UHFFFAOYSA-N
XLogP3.81
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.81
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-(2,5-dimethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7573611
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]benzenesulfonamide
CID 25342658
2-methyl-N-(6-methyl-5-nitro-2-pyridinyl)-5-nitrobenzenesulfonamide
CID 75449024
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
N-(4-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2796540
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
CID 78830728
2-methyl-5-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 2961153
N-(2-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7107842
N-(2-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2944627
N-(4-chloro-2-methylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 21368314
N-(2-aminophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 43605579

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-methyl-5-nitrobenzenesulfonamide (CID 25342534) is N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc(-n2nc(C)c(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2C)cc1.
What is the InChIKey of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is GWBCSOXFDHVRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-12-5-8-16(9-6-12)22-15(4)19(14(3)20-22)21-28(26,27)18-11-17(23(24)25)10-7-13(18)2/h5-11,21H,1-4H3.
What are the key properties of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-methyl-5-nitrobenzenesulfonamide?
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 400.46 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 25342534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).