5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethyl-4-nitropyrazole

C11H9Cl2N3O2S — CID 22073368

IUPAC5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethyl-4-nitropyrazole
SMILESCc1nn(C)c(Sc2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H9Cl2N3O2S/c1-6-10(16(17)18)11(15(2)14-6)19-9-4-3-7(12)5-8(9)13/h3-5H,1-2H3
InChIKeyKPPUVYPLLOSVSV-UHFFFAOYSA-N
MW318.19 g/mol
LogP4.09
Rot. Bonds3

About 5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethyl-4-nitropyrazole

5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethyl-4-nitropyrazole (PubChem CID 22073368) has the molecular formula C11H9Cl2N3O2S and a molecular weight of 318.19 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethyl-4-nitropyrazole
PubChem CID22073368
Molecular FormulaC11H9Cl2N3O2S
Molecular Weight318.19 g/mol
Exact Mass316.98
IUPAC Name5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethyl-4-nitropyrazole
SMILESCc1nn(C)c(Sc2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H9Cl2N3O2S/c1-6-10(16(17)18)11(15(2)14-6)19-9-4-3-7(12)5-8(9)13/h3-5H,1-2H3
InChIKeyKPPUVYPLLOSVSV-UHFFFAOYSA-N
XLogP4.09
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 54.09
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethyl-4-nitropyrazole?
The IUPAC name of 5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethyl-4-nitropyrazole (CID 22073368) is 5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethyl-4-nitropyrazole.
What is the SMILES notation for 5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethyl-4-nitropyrazole?
The canonical SMILES for 5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethyl-4-nitropyrazole is Cc1nn(C)c(Sc2ccc(Cl)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethyl-4-nitropyrazole?
The InChIKey is KPPUVYPLLOSVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O2S/c1-6-10(16(17)18)11(15(2)14-6)19-9-4-3-7(12)5-8(9)13/h3-5H,1-2H3.
What are the key properties of 5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethyl-4-nitropyrazole?
5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethyl-4-nitropyrazole has a molecular weight of 318.19 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethyl-4-nitropyrazole is sourced from PubChem (CID 22073368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).