4-bromo-3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazole

C11H10BrN3O4S — CID 1227859

IUPAC4-bromo-3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazole
SMILESCc1nn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Br
InChIInChI=1S/C11H10BrN3O4S/c1-7-11(12)8(2)14(13-7)20(18,19)10-5-3-4-9(6-10)15(16)17/h3-6H,1-2H3
InChIKeyLUHLGLMJVBFLNS-UHFFFAOYSA-N
MW360.19 g/mol
LogP2.41
Rot. Bonds3

About 4-bromo-3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazole

4-bromo-3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazole (PubChem CID 1227859) has the molecular formula C11H10BrN3O4S and a molecular weight of 360.19 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazole.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazole
PubChem CID1227859
Molecular FormulaC11H10BrN3O4S
Molecular Weight360.19 g/mol
Exact Mass358.96
IUPAC Name4-bromo-3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazole
SMILESCc1nn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Br
InChIInChI=1S/C11H10BrN3O4S/c1-7-11(12)8(2)14(13-7)20(18,19)10-5-3-4-9(6-10)15(16)17/h3-6H,1-2H3
InChIKeyLUHLGLMJVBFLNS-UHFFFAOYSA-N
XLogP2.41
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 52.41
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 4-bromo-3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazole?
The IUPAC name of 4-bromo-3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazole (CID 1227859) is 4-bromo-3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazole.
What is the SMILES notation for 4-bromo-3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazole?
The canonical SMILES for 4-bromo-3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazole is Cc1nn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazole?
The InChIKey is LUHLGLMJVBFLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O4S/c1-7-11(12)8(2)14(13-7)20(18,19)10-5-3-4-9(6-10)15(16)17/h3-6H,1-2H3.
What are the key properties of 4-bromo-3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazole?
4-bromo-3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazole has a molecular weight of 360.19 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazole is sourced from PubChem (CID 1227859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).