3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylsulfonylpyrazole

C15H13N3O4S3 — CID 2132309

IUPAC3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylsulfonylpyrazole
SMILESCc1nn(S(=O)(=O)c2cccs2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O4S3/c1-10-15(24-13-7-5-12(6-8-13)18(19)20)11(2)17(16-10)25(21,22)14-4-3-9-23-14/h3-9H,1-2H3
InChIKeyKVMODNCYYBQQGF-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.86
Rot. Bonds5

About 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylsulfonylpyrazole

3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylsulfonylpyrazole (PubChem CID 2132309) has the molecular formula C15H13N3O4S3 and a molecular weight of 395.49 g/mol. Its IUPAC name is 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylsulfonylpyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylsulfonylpyrazole
PubChem CID2132309
Molecular FormulaC15H13N3O4S3
Molecular Weight395.49 g/mol
Exact Mass395.01
IUPAC Name3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylsulfonylpyrazole
SMILESCc1nn(S(=O)(=O)c2cccs2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O4S3/c1-10-15(24-13-7-5-12(6-8-13)18(19)20)11(2)17(16-10)25(21,22)14-4-3-9-23-14/h3-9H,1-2H3
InChIKeyKVMODNCYYBQQGF-UHFFFAOYSA-N
XLogP3.86
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylsulfonylpyrazole?
The IUPAC name of 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylsulfonylpyrazole (CID 2132309) is 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylsulfonylpyrazole.
What is the SMILES notation for 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylsulfonylpyrazole?
The canonical SMILES for 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylsulfonylpyrazole is Cc1nn(S(=O)(=O)c2cccs2)c(C)c1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylsulfonylpyrazole?
The InChIKey is KVMODNCYYBQQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S3/c1-10-15(24-13-7-5-12(6-8-13)18(19)20)11(2)17(16-10)25(21,22)14-4-3-9-23-14/h3-9H,1-2H3.
What are the key properties of 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylsulfonylpyrazole?
3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylsulfonylpyrazole has a molecular weight of 395.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylsulfonylpyrazole is sourced from PubChem (CID 2132309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).