5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole

C11H11N3O4S — CID 69093432

IUPAC5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole
SMILESCc1c([N+](=O)[O-])cnn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H11N3O4S/c1-8-11(14(15)16)7-12-13(8)9-3-5-10(6-4-9)19(2,17)18/h3-7H,1-2H3
InChIKeyGVBSURHSUVJWSE-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.49
Rot. Bonds3

About 5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole

5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole (PubChem CID 69093432) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is 5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole.

Molecular Properties

Compound Name5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole
PubChem CID69093432
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC Name5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole
SMILESCc1c([N+](=O)[O-])cnn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H11N3O4S/c1-8-11(14(15)16)7-12-13(8)9-3-5-10(6-4-9)19(2,17)18/h3-7H,1-2H3
InChIKeyGVBSURHSUVJWSE-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
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 5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole?
The IUPAC name of 5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole (CID 69093432) is 5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole.
What is the SMILES notation for 5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole?
The canonical SMILES for 5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole is Cc1c([N+](=O)[O-])cnn1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole?
The InChIKey is GVBSURHSUVJWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c1-8-11(14(15)16)7-12-13(8)9-3-5-10(6-4-9)19(2,17)18/h3-7H,1-2H3.
What are the key properties of 5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole?
5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole has a molecular weight of 281.29 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole is sourced from PubChem (CID 69093432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).