3-chlorobenzenecarboperoxoic acid;1-(2-methylsulfonylpyrimidin-4-yl)indazole

C19H15ClN4O5S — CID 161079341

IUPAC3-chlorobenzenecarboperoxoic acid;1-(2-methylsulfonylpyrimidin-4-yl)indazole
SMILESCS(=O)(=O)c1nccc(-n2ncc3ccccc32)n1.O=C(OO)c1cccc(Cl)c1
InChIInChI=1S/C12H10N4O2S.C7H5ClO3/c1-19(17,18)12-13-7-6-11(15-12)16-10-5-3-2-4-9(10)8-14-16;8-6-3-1-2-5(4-6)7(9)11-10/h2-8H,1H3;1-4,10H
InChIKeyUFRWAPUXWDRQAR-UHFFFAOYSA-N
MW446.87 g/mol
LogP3.19
Rot. Bonds3

About 3-chlorobenzenecarboperoxoic acid;1-(2-methylsulfonylpyrimidin-4-yl)indazole

3-chlorobenzenecarboperoxoic acid;1-(2-methylsulfonylpyrimidin-4-yl)indazole (PubChem CID 161079341) has the molecular formula C19H15ClN4O5S and a molecular weight of 446.87 g/mol. Its IUPAC name is 3-chlorobenzenecarboperoxoic acid;1-(2-methylsulfonylpyrimidin-4-yl)indazole.

Molecular Properties

Compound Name3-chlorobenzenecarboperoxoic acid;1-(2-methylsulfonylpyrimidin-4-yl)indazole
PubChem CID161079341
Molecular FormulaC19H15ClN4O5S
Molecular Weight446.87 g/mol
Exact Mass446.05
IUPAC Name3-chlorobenzenecarboperoxoic acid;1-(2-methylsulfonylpyrimidin-4-yl)indazole
SMILESCS(=O)(=O)c1nccc(-n2ncc3ccccc32)n1.O=C(OO)c1cccc(Cl)c1
InChIInChI=1S/C12H10N4O2S.C7H5ClO3/c1-19(17,18)12-13-7-6-11(15-12)16-10-5-3-2-4-9(10)8-14-16;8-6-3-1-2-5(4-6)7(9)11-10/h2-8H,1H3;1-4,10H
InChIKeyUFRWAPUXWDRQAR-UHFFFAOYSA-N
XLogP3.19
TPSA124.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chlorobenzenecarboperoxoic acid;1-(2-methylsulfonylpyrimidin-4-yl)indazole?
The IUPAC name of 3-chlorobenzenecarboperoxoic acid;1-(2-methylsulfonylpyrimidin-4-yl)indazole (CID 161079341) is 3-chlorobenzenecarboperoxoic acid;1-(2-methylsulfonylpyrimidin-4-yl)indazole.
What is the SMILES notation for 3-chlorobenzenecarboperoxoic acid;1-(2-methylsulfonylpyrimidin-4-yl)indazole?
The canonical SMILES for 3-chlorobenzenecarboperoxoic acid;1-(2-methylsulfonylpyrimidin-4-yl)indazole is CS(=O)(=O)c1nccc(-n2ncc3ccccc32)n1.O=C(OO)c1cccc(Cl)c1.
What is the InChIKey of 3-chlorobenzenecarboperoxoic acid;1-(2-methylsulfonylpyrimidin-4-yl)indazole?
The InChIKey is UFRWAPUXWDRQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S.C7H5ClO3/c1-19(17,18)12-13-7-6-11(15-12)16-10-5-3-2-4-9(10)8-14-16;8-6-3-1-2-5(4-6)7(9)11-10/h2-8H,1H3;1-4,10H.
What are the key properties of 3-chlorobenzenecarboperoxoic acid;1-(2-methylsulfonylpyrimidin-4-yl)indazole?
3-chlorobenzenecarboperoxoic acid;1-(2-methylsulfonylpyrimidin-4-yl)indazole has a molecular weight of 446.87 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobenzenecarboperoxoic acid;1-(2-methylsulfonylpyrimidin-4-yl)indazole is sourced from PubChem (CID 161079341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).