3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole

C11H11N3O4S — CID 802372

IUPAC3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole
SMILESCc1cc(C)n(S(=O)(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H11N3O4S/c1-8-7-9(2)13(12-8)19(17,18)11-6-4-3-5-10(11)14(15)16/h3-7H,1-2H3
InChIKeyLIQLSNJCYAYJDM-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.65
Rot. Bonds3

About 3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole

3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole (PubChem CID 802372) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole
PubChem CID802372
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC Name3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole
SMILESCc1cc(C)n(S(=O)(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H11N3O4S/c1-8-7-9(2)13(12-8)19(17,18)11-6-4-3-5-10(11)14(15)16/h3-7H,1-2H3
InChIKeyLIQLSNJCYAYJDM-UHFFFAOYSA-N
XLogP1.65
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole?
The IUPAC name of 3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole (CID 802372) is 3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole.
What is the SMILES notation for 3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole?
The canonical SMILES for 3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole is Cc1cc(C)n(S(=O)(=O)c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole?
The InChIKey is LIQLSNJCYAYJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c1-8-7-9(2)13(12-8)19(17,18)11-6-4-3-5-10(11)14(15)16/h3-7H,1-2H3.
What are the key properties of 3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole?
3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole has a molecular weight of 281.29 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole is sourced from PubChem (CID 802372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).