N-(4-bromo-3-nitrophenyl)-1H-pyrazole-4-sulfonamide

C9H7BrN4O4S — CID 79767477

IUPACN-(4-bromo-3-nitrophenyl)-1H-pyrazole-4-sulfonamide
SMILESO=[N+]([O-])c1cc(NS(=O)(=O)c2cn[nH]c2)ccc1Br
InChIInChI=1S/C9H7BrN4O4S/c10-8-2-1-6(3-9(8)14(15)16)13-19(17,18)7-4-11-12-5-7/h1-5,13H,(H,11,12)
InChIKeyBUTKMJAYWHXMAW-UHFFFAOYSA-N
MW347.15 g/mol
LogP1.88
Rot. Bonds4

About N-(4-bromo-3-nitrophenyl)-1H-pyrazole-4-sulfonamide

N-(4-bromo-3-nitrophenyl)-1H-pyrazole-4-sulfonamide (PubChem CID 79767477) has the molecular formula C9H7BrN4O4S and a molecular weight of 347.15 g/mol. Its IUPAC name is N-(4-bromo-3-nitrophenyl)-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-nitrophenyl)-1H-pyrazole-4-sulfonamide
PubChem CID79767477
Molecular FormulaC9H7BrN4O4S
Molecular Weight347.15 g/mol
Exact Mass345.94
IUPAC NameN-(4-bromo-3-nitrophenyl)-1H-pyrazole-4-sulfonamide
SMILESO=[N+]([O-])c1cc(NS(=O)(=O)c2cn[nH]c2)ccc1Br
InChIInChI=1S/C9H7BrN4O4S/c10-8-2-1-6(3-9(8)14(15)16)13-19(17,18)7-4-11-12-5-7/h1-5,13H,(H,11,12)
InChIKeyBUTKMJAYWHXMAW-UHFFFAOYSA-N
XLogP1.88
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.15
LogP ≤ 51.88
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-methyl-3-nitrophenyl)-1H-pyrazole-4-sulfonamide
CID 54937260
N-(4-amino-3-bromophenyl)-1H-pyrazole-4-sulfonamide
CID 82861812
N-(3-bromo-4-fluorophenyl)-1H-pyrazole-4-sulfonamide
CID 115663189
N-(3-bromo-4-methoxyphenyl)-1H-pyrazole-4-sulfonamide
CID 63998008
N-(3,4-difluorophenyl)-1H-pyrazole-4-sulfonamide
CID 60912012
4-amino-3-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 43540317
N-(2-bromo-5-iodophenyl)-1H-pyrazole-4-sulfonamide
CID 113231021
N-(5-bromo-6-chloro-3-pyridinyl)-1H-pyrazole-4-sulfonamide
CID 105055698
N-(2-bromo-5-chlorophenyl)-1H-pyrazole-4-sulfonamide
CID 81274575
N-(3-chloro-4-cyanophenyl)-1H-pyrazole-4-sulfonamide
CID 54937392
N-(2-chloro-5-nitrophenyl)-1H-pyrazole-4-sulfonamide
CID 61248781
N-(2-methyl-3H-benzimidazol-5-yl)-1H-pyrazole-4-sulfonamide
CID 61274454

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-nitrophenyl)-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-(4-bromo-3-nitrophenyl)-1H-pyrazole-4-sulfonamide (CID 79767477) is N-(4-bromo-3-nitrophenyl)-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-(4-bromo-3-nitrophenyl)-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-(4-bromo-3-nitrophenyl)-1H-pyrazole-4-sulfonamide is O=[N+]([O-])c1cc(NS(=O)(=O)c2cn[nH]c2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-nitrophenyl)-1H-pyrazole-4-sulfonamide?
The InChIKey is BUTKMJAYWHXMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4O4S/c10-8-2-1-6(3-9(8)14(15)16)13-19(17,18)7-4-11-12-5-7/h1-5,13H,(H,11,12).
What are the key properties of N-(4-bromo-3-nitrophenyl)-1H-pyrazole-4-sulfonamide?
N-(4-bromo-3-nitrophenyl)-1H-pyrazole-4-sulfonamide has a molecular weight of 347.15 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-nitrophenyl)-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 79767477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).