1-(4-chlorophenyl)sulfonyl-3-(2-methylsulfanyl-5-nitrophenyl)pyrazole

C16H12ClN3O4S2 — CID 2820022

IUPAC1-(4-chlorophenyl)sulfonyl-3-(2-methylsulfanyl-5-nitrophenyl)pyrazole
SMILESCSc1ccc([N+](=O)[O-])cc1-c1ccn(S(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H12ClN3O4S2/c1-25-16-7-4-12(20(21)22)10-14(16)15-8-9-19(18-15)26(23,24)13-5-2-11(17)3-6-13/h2-10H,1H3
InChIKeyHRGSQRAAAVGLNA-UHFFFAOYSA-N
MW409.88 g/mol
LogP4.07
Rot. Bonds5

About 1-(4-chlorophenyl)sulfonyl-3-(2-methylsulfanyl-5-nitrophenyl)pyrazole

1-(4-chlorophenyl)sulfonyl-3-(2-methylsulfanyl-5-nitrophenyl)pyrazole (PubChem CID 2820022) has the molecular formula C16H12ClN3O4S2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3-(2-methylsulfanyl-5-nitrophenyl)pyrazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3-(2-methylsulfanyl-5-nitrophenyl)pyrazole
PubChem CID2820022
Molecular FormulaC16H12ClN3O4S2
Molecular Weight409.88 g/mol
Exact Mass409.00
IUPAC Name1-(4-chlorophenyl)sulfonyl-3-(2-methylsulfanyl-5-nitrophenyl)pyrazole
SMILESCSc1ccc([N+](=O)[O-])cc1-c1ccn(S(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H12ClN3O4S2/c1-25-16-7-4-12(20(21)22)10-14(16)15-8-9-19(18-15)26(23,24)13-5-2-11(17)3-6-13/h2-10H,1H3
InChIKeyHRGSQRAAAVGLNA-UHFFFAOYSA-N
XLogP4.07
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(4-chlorophenyl)sulfonyl-3-(2-methylsulfanyl-5-nitrophenyl)pyrazole?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-(2-methylsulfanyl-5-nitrophenyl)pyrazole (CID 2820022) is 1-(4-chlorophenyl)sulfonyl-3-(2-methylsulfanyl-5-nitrophenyl)pyrazole.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-3-(2-methylsulfanyl-5-nitrophenyl)pyrazole?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3-(2-methylsulfanyl-5-nitrophenyl)pyrazole is CSc1ccc([N+](=O)[O-])cc1-c1ccn(S(=O)(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3-(2-methylsulfanyl-5-nitrophenyl)pyrazole?
The InChIKey is HRGSQRAAAVGLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4S2/c1-25-16-7-4-12(20(21)22)10-14(16)15-8-9-19(18-15)26(23,24)13-5-2-11(17)3-6-13/h2-10H,1H3.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3-(2-methylsulfanyl-5-nitrophenyl)pyrazole?
1-(4-chlorophenyl)sulfonyl-3-(2-methylsulfanyl-5-nitrophenyl)pyrazole has a molecular weight of 409.88 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-3-(2-methylsulfanyl-5-nitrophenyl)pyrazole is sourced from PubChem (CID 2820022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).