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

C10H6Cl3N3O2S — CID 22073364

IUPAC3-chloro-5-(2,4-dichlorophenyl)sulfanyl-1-methyl-4-nitropyrazole
SMILESCn1nc(Cl)c([N+](=O)[O-])c1Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H6Cl3N3O2S/c1-15-10(8(16(17)18)9(13)14-15)19-7-3-2-5(11)4-6(7)12/h2-4H,1H3
InChIKeyMMDGXNNMPJUWKT-UHFFFAOYSA-N
MW338.60 g/mol
LogP4.44
Rot. Bonds3

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

3-chloro-5-(2,4-dichlorophenyl)sulfanyl-1-methyl-4-nitropyrazole (PubChem CID 22073364) has the molecular formula C10H6Cl3N3O2S and a molecular weight of 338.60 g/mol. Its IUPAC name is 3-chloro-5-(2,4-dichlorophenyl)sulfanyl-1-methyl-4-nitropyrazole.

Molecular Properties

Compound Name3-chloro-5-(2,4-dichlorophenyl)sulfanyl-1-methyl-4-nitropyrazole
PubChem CID22073364
Molecular FormulaC10H6Cl3N3O2S
Molecular Weight338.60 g/mol
Exact Mass336.92
IUPAC Name3-chloro-5-(2,4-dichlorophenyl)sulfanyl-1-methyl-4-nitropyrazole
SMILESCn1nc(Cl)c([N+](=O)[O-])c1Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H6Cl3N3O2S/c1-15-10(8(16(17)18)9(13)14-15)19-7-3-2-5(11)4-6(7)12/h2-4H,1H3
InChIKeyMMDGXNNMPJUWKT-UHFFFAOYSA-N
XLogP4.44
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.60
LogP ≤ 54.44
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 3-chloro-5-(2,4-dichlorophenyl)sulfanyl-1-methyl-4-nitropyrazole?
The IUPAC name of 3-chloro-5-(2,4-dichlorophenyl)sulfanyl-1-methyl-4-nitropyrazole (CID 22073364) is 3-chloro-5-(2,4-dichlorophenyl)sulfanyl-1-methyl-4-nitropyrazole.
What is the SMILES notation for 3-chloro-5-(2,4-dichlorophenyl)sulfanyl-1-methyl-4-nitropyrazole?
The canonical SMILES for 3-chloro-5-(2,4-dichlorophenyl)sulfanyl-1-methyl-4-nitropyrazole is Cn1nc(Cl)c([N+](=O)[O-])c1Sc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-chloro-5-(2,4-dichlorophenyl)sulfanyl-1-methyl-4-nitropyrazole?
The InChIKey is MMDGXNNMPJUWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl3N3O2S/c1-15-10(8(16(17)18)9(13)14-15)19-7-3-2-5(11)4-6(7)12/h2-4H,1H3.
What are the key properties of 3-chloro-5-(2,4-dichlorophenyl)sulfanyl-1-methyl-4-nitropyrazole?
3-chloro-5-(2,4-dichlorophenyl)sulfanyl-1-methyl-4-nitropyrazole has a molecular weight of 338.60 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2,4-dichlorophenyl)sulfanyl-1-methyl-4-nitropyrazole is sourced from PubChem (CID 22073364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).