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

C11H11FN4O4S — CID 104620831

IUPACN-(4,5-dimethyl-1H-pyrazol-3-yl)-3-fluoro-4-nitrobenzenesulfonamide
SMILESCc1[nH]nc(NS(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)c1C
InChIInChI=1S/C11H11FN4O4S/c1-6-7(2)13-14-11(6)15-21(19,20)8-3-4-10(16(17)18)9(12)5-8/h3-5H,1-2H3,(H2,13,14,15)
InChIKeyYCDFHYOPCIUGCK-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.87
Rot. Bonds4

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

N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-fluoro-4-nitrobenzenesulfonamide (PubChem CID 104620831) has the molecular formula C11H11FN4O4S and a molecular weight of 314.30 g/mol. Its IUPAC name is N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-fluoro-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1H-pyrazol-3-yl)-3-fluoro-4-nitrobenzenesulfonamide
PubChem CID104620831
Molecular FormulaC11H11FN4O4S
Molecular Weight314.30 g/mol
Exact Mass314.05
IUPAC NameN-(4,5-dimethyl-1H-pyrazol-3-yl)-3-fluoro-4-nitrobenzenesulfonamide
SMILESCc1[nH]nc(NS(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)c1C
InChIInChI=1S/C11H11FN4O4S/c1-6-7(2)13-14-11(6)15-21(19,20)8-3-4-10(16(17)18)9(12)5-8/h3-5H,1-2H3,(H2,13,14,15)
InChIKeyYCDFHYOPCIUGCK-UHFFFAOYSA-N
XLogP1.87
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.87
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-(4,5-dimethyl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 115750894
N-(3-chloropyrazin-2-yl)-3-fluoro-4-nitrobenzenesulfonamide
CID 102989939
3-fluoro-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 82854963
3-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
CID 115869758
3-fluoro-N-(2-methyl-3-pyridinyl)-4-nitrobenzenesulfonamide
CID 82847321
2-chloro-5-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid
CID 104617545
N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82844200
3-fluoro-N-(6-fluoro-3-pyridinyl)-4-nitrobenzenesulfonamide
CID 103871850
3-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)-4-nitrobenzenesulfonamide
CID 82843001
3-fluoro-N-(3-fluorophenyl)-4-nitrobenzenesulfonamide
CID 82813223
4-butan-2-yl-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 115750953
N-(3-chlorophenyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82813222

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-fluoro-4-nitrobenzenesulfonamide?
The IUPAC name of N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-fluoro-4-nitrobenzenesulfonamide (CID 104620831) is N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-fluoro-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-fluoro-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-fluoro-4-nitrobenzenesulfonamide is Cc1[nH]nc(NS(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)c1C.
What is the InChIKey of N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-fluoro-4-nitrobenzenesulfonamide?
The InChIKey is YCDFHYOPCIUGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O4S/c1-6-7(2)13-14-11(6)15-21(19,20)8-3-4-10(16(17)18)9(12)5-8/h3-5H,1-2H3,(H2,13,14,15).
What are the key properties of N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-fluoro-4-nitrobenzenesulfonamide?
N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-fluoro-4-nitrobenzenesulfonamide has a molecular weight of 314.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-fluoro-4-nitrobenzenesulfonamide is sourced from PubChem (CID 104620831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).