1-(4-chloro-3-nitrophenyl)sulfonylpyrazole

C9H6ClN3O4S — CID 39845417

IUPAC1-(4-chloro-3-nitrophenyl)sulfonylpyrazole
SMILESO=[N+]([O-])c1cc(S(=O)(=O)n2cccn2)ccc1Cl
InChIInChI=1S/C9H6ClN3O4S/c10-8-3-2-7(6-9(8)13(14)15)18(16,17)12-5-1-4-11-12/h1-6H
InChIKeyACEVIOLKUJITKI-UHFFFAOYSA-N
MW287.68 g/mol
LogP1.68
Rot. Bonds3

About 1-(4-chloro-3-nitrophenyl)sulfonylpyrazole

1-(4-chloro-3-nitrophenyl)sulfonylpyrazole (PubChem CID 39845417) has the molecular formula C9H6ClN3O4S and a molecular weight of 287.68 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)sulfonylpyrazole.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)sulfonylpyrazole
PubChem CID39845417
Molecular FormulaC9H6ClN3O4S
Molecular Weight287.68 g/mol
Exact Mass286.98
IUPAC Name1-(4-chloro-3-nitrophenyl)sulfonylpyrazole
SMILESO=[N+]([O-])c1cc(S(=O)(=O)n2cccn2)ccc1Cl
InChIInChI=1S/C9H6ClN3O4S/c10-8-3-2-7(6-9(8)13(14)15)18(16,17)12-5-1-4-11-12/h1-6H
InChIKeyACEVIOLKUJITKI-UHFFFAOYSA-N
XLogP1.68
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.68
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

1-(4-chloro-3-methylphenyl)sulfonylpyrazole
CID 39730104
1-(4-nitrophenyl)sulfonylpyrazole
CID 737698
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
5-(4-chloro-3-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210657
4-chloro-N-(3-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide
CID 43217809
potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride
CID 159793173
4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 4878966
(2R)-1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 10991265
2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one
CID 62849253
1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-2-nitrobenzene
CID 2909341
sodium;4-(benzenesulfonyl)-1-chloro-2-nitrobenzene;nitrite
CID 158164273
1-(4-chloro-3-nitrophenyl)sulfonyl-6-methoxyindole
CID 71493853

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)sulfonylpyrazole?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)sulfonylpyrazole (CID 39845417) is 1-(4-chloro-3-nitrophenyl)sulfonylpyrazole.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)sulfonylpyrazole?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)sulfonylpyrazole is O=[N+]([O-])c1cc(S(=O)(=O)n2cccn2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)sulfonylpyrazole?
The InChIKey is ACEVIOLKUJITKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O4S/c10-8-3-2-7(6-9(8)13(14)15)18(16,17)12-5-1-4-11-12/h1-6H.
What are the key properties of 1-(4-chloro-3-nitrophenyl)sulfonylpyrazole?
1-(4-chloro-3-nitrophenyl)sulfonylpyrazole has a molecular weight of 287.68 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)sulfonylpyrazole is sourced from PubChem (CID 39845417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).