N-(2-fluoro-5-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide

C11H11FN4O4S — CID 43396054

IUPACN-(2-fluoro-5-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H11FN4O4S/c1-6-11(7(2)14-13-6)21(19,20)15-10-5-8(16(17)18)3-4-9(10)12/h3-5,15H,1-2H3,(H,13,14)
InChIKeyRQNCPAYINBAJOS-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.87
Rot. Bonds4

About N-(2-fluoro-5-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide

N-(2-fluoro-5-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 43396054) has the molecular formula C11H11FN4O4S and a molecular weight of 314.30 g/mol. Its IUPAC name is N-(2-fluoro-5-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-fluoro-5-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
PubChem CID43396054
Molecular FormulaC11H11FN4O4S
Molecular Weight314.30 g/mol
Exact Mass314.05
IUPAC NameN-(2-fluoro-5-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H11FN4O4S/c1-6-11(7(2)14-13-6)21(19,20)15-10-5-8(16(17)18)3-4-9(10)12/h3-5,15H,1-2H3,(H,13,14)
InChIKeyRQNCPAYINBAJOS-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

3,5-dimethyl-N-(2-methyl-5-nitrophenyl)-1H-pyrazole-4-sulfonamide
CID 43398044
N-(4-bromo-2-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 61274832
N-(2-fluoro-6-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 81307188
N-(4-bromo-2-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 2683527
N-(2-fluoro-5-nitrophenyl)-2,4-dimethylbenzenesulfonamide
CID 22774503
4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide
CID 22774500
N-(3-chloro-4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 2683530
4-fluoro-3-methyl-N-(2-methyl-5-nitrophenyl)benzenesulfonamide
CID 98674097
N,3,5-trimethyl-N-(4-nitrophenyl)-1H-pyrazole-4-sulfonamide
CID 43348964
N-(4-bromo-2-cyanophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 82708048
N-[4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 55560089
[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]-methyl-oxoazanium
CID 159028628

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-(2-fluoro-5-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide (CID 43396054) is N-(2-fluoro-5-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-(2-fluoro-5-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-(2-fluoro-5-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of N-(2-fluoro-5-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is RQNCPAYINBAJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O4S/c1-6-11(7(2)14-13-6)21(19,20)15-10-5-8(16(17)18)3-4-9(10)12/h3-5,15H,1-2H3,(H,13,14).
What are the key properties of N-(2-fluoro-5-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
N-(2-fluoro-5-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide 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-(2-fluoro-5-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 43396054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).