1-(5-chlorothiophen-2-yl)sulfonyl-3,5-dimethyl-4-nitropyrazole

C9H8ClN3O4S2 — CID 2819196

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(S(=O)(=O)c2ccc(Cl)s2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClN3O4S2/c1-5-9(13(14)15)6(2)12(11-5)19(16,17)8-4-3-7(10)18-8/h3-4H,1-2H3
InChIKeyCFIVWNXXKRPCIR-UHFFFAOYSA-N
MW321.77 g/mol
LogP2.36
Rot. Bonds3

About 1-(5-chlorothiophen-2-yl)sulfonyl-3,5-dimethyl-4-nitropyrazole

1-(5-chlorothiophen-2-yl)sulfonyl-3,5-dimethyl-4-nitropyrazole (PubChem CID 2819196) has the molecular formula C9H8ClN3O4S2 and a molecular weight of 321.77 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3,5-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3,5-dimethyl-4-nitropyrazole
PubChem CID2819196
Molecular FormulaC9H8ClN3O4S2
Molecular Weight321.77 g/mol
Exact Mass320.96
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(S(=O)(=O)c2ccc(Cl)s2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClN3O4S2/c1-5-9(13(14)15)6(2)12(11-5)19(16,17)8-4-3-7(10)18-8/h3-4H,1-2H3
InChIKeyCFIVWNXXKRPCIR-UHFFFAOYSA-N
XLogP2.36
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 52.36
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-(5-chlorothiophen-2-yl)sulfonyl-3,5-dimethyl-4-nitropyrazole?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3,5-dimethyl-4-nitropyrazole (CID 2819196) is 1-(5-chlorothiophen-2-yl)sulfonyl-3,5-dimethyl-4-nitropyrazole.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3,5-dimethyl-4-nitropyrazole?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3,5-dimethyl-4-nitropyrazole is Cc1nn(S(=O)(=O)c2ccc(Cl)s2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3,5-dimethyl-4-nitropyrazole?
The InChIKey is CFIVWNXXKRPCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O4S2/c1-5-9(13(14)15)6(2)12(11-5)19(16,17)8-4-3-7(10)18-8/h3-4H,1-2H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3,5-dimethyl-4-nitropyrazole?
1-(5-chlorothiophen-2-yl)sulfonyl-3,5-dimethyl-4-nitropyrazole has a molecular weight of 321.77 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3,5-dimethyl-4-nitropyrazole is sourced from PubChem (CID 2819196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).