5-(2-chloroethylsulfonyl)-3-ethyl-1-methyl-4-nitropyrazole

C8H12ClN3O4S — CID 66014218

IUPAC5-(2-chloroethylsulfonyl)-3-ethyl-1-methyl-4-nitropyrazole
SMILESCCc1nn(C)c(S(=O)(=O)CCCl)c1[N+](=O)[O-]
InChIInChI=1S/C8H12ClN3O4S/c1-3-6-7(12(13)14)8(11(2)10-6)17(15,16)5-4-9/h3-5H2,1-2H3
InChIKeyZHQXQHAMEXXYOD-UHFFFAOYSA-N
MW281.72 g/mol
LogP0.90
Rot. Bonds5

About 5-(2-chloroethylsulfonyl)-3-ethyl-1-methyl-4-nitropyrazole

5-(2-chloroethylsulfonyl)-3-ethyl-1-methyl-4-nitropyrazole (PubChem CID 66014218) has the molecular formula C8H12ClN3O4S and a molecular weight of 281.72 g/mol. Its IUPAC name is 5-(2-chloroethylsulfonyl)-3-ethyl-1-methyl-4-nitropyrazole.

Molecular Properties

Compound Name5-(2-chloroethylsulfonyl)-3-ethyl-1-methyl-4-nitropyrazole
PubChem CID66014218
Molecular FormulaC8H12ClN3O4S
Molecular Weight281.72 g/mol
Exact Mass281.02
IUPAC Name5-(2-chloroethylsulfonyl)-3-ethyl-1-methyl-4-nitropyrazole
SMILESCCc1nn(C)c(S(=O)(=O)CCCl)c1[N+](=O)[O-]
InChIInChI=1S/C8H12ClN3O4S/c1-3-6-7(12(13)14)8(11(2)10-6)17(15,16)5-4-9/h3-5H2,1-2H3
InChIKeyZHQXQHAMEXXYOD-UHFFFAOYSA-N
XLogP0.90
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-chloroethylsulfonyl)-3-ethyl-1-methyl-4-nitropyrazole?
The IUPAC name of 5-(2-chloroethylsulfonyl)-3-ethyl-1-methyl-4-nitropyrazole (CID 66014218) is 5-(2-chloroethylsulfonyl)-3-ethyl-1-methyl-4-nitropyrazole.
What is the SMILES notation for 5-(2-chloroethylsulfonyl)-3-ethyl-1-methyl-4-nitropyrazole?
The canonical SMILES for 5-(2-chloroethylsulfonyl)-3-ethyl-1-methyl-4-nitropyrazole is CCc1nn(C)c(S(=O)(=O)CCCl)c1[N+](=O)[O-].
What is the InChIKey of 5-(2-chloroethylsulfonyl)-3-ethyl-1-methyl-4-nitropyrazole?
The InChIKey is ZHQXQHAMEXXYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O4S/c1-3-6-7(12(13)14)8(11(2)10-6)17(15,16)5-4-9/h3-5H2,1-2H3.
What are the key properties of 5-(2-chloroethylsulfonyl)-3-ethyl-1-methyl-4-nitropyrazole?
5-(2-chloroethylsulfonyl)-3-ethyl-1-methyl-4-nitropyrazole has a molecular weight of 281.72 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethylsulfonyl)-3-ethyl-1-methyl-4-nitropyrazole is sourced from PubChem (CID 66014218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).