N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzenesulfonamide

C11H12N4O4S — CID 43547583

IUPACN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzenesulfonamide
SMILESCc1n[nH]c(C)c1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4S/c1-7-11(8(2)13-12-7)14-20(18,19)10-6-4-3-5-9(10)15(16)17/h3-6,14H,1-2H3,(H,12,13)
InChIKeyVDDHUKVHPQICPF-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.74
Rot. Bonds4

About N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzenesulfonamide

N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzenesulfonamide (PubChem CID 43547583) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzenesulfonamide
PubChem CID43547583
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzenesulfonamide
SMILESCc1n[nH]c(C)c1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4S/c1-7-11(8(2)13-12-7)14-20(18,19)10-6-4-3-5-9(10)15(16)17/h3-6,14H,1-2H3,(H,12,13)
InChIKeyVDDHUKVHPQICPF-UHFFFAOYSA-N
XLogP1.74
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 21369135
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-hydroxybenzenesulfonamide
CID 81241328
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
N-(2-fluoro-6-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 81307188
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
N-(2-methylphenyl)-2-nitrobenzenesulfonamide
CID 786523
N-[2-(methanesulfonamido)phenyl]-2-nitrobenzenesulfonamide
CID 39837774
N-(5-ethyl-1H-pyrazol-3-yl)-2-nitrobenzenesulfonamide
CID 115750876
2-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773
2-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-sulfonamide
CID 62145923
N-(6-bromo-2-methyl-3-pyridinyl)-2-nitrobenzenesulfonamide
CID 103907930
N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide
CID 694816

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzenesulfonamide (CID 43547583) is N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzenesulfonamide is Cc1n[nH]c(C)c1NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzenesulfonamide?
The InChIKey is VDDHUKVHPQICPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-7-11(8(2)13-12-7)14-20(18,19)10-6-4-3-5-9(10)15(16)17/h3-6,14H,1-2H3,(H,12,13).
What are the key properties of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzenesulfonamide?
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzenesulfonamide has a molecular weight of 296.31 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 43547583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).