2-(4-chlorophenyl)-5,5-dioxo-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one

C16H11ClN2O3S — CID 13017523

IUPAC2-(4-chlorophenyl)-5,5-dioxo-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one
SMILESO=c1c2c([nH]n1-c1ccc(Cl)cc1)-c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C16H11ClN2O3S/c17-10-5-7-11(8-6-10)19-16(20)13-9-23(21,22)14-4-2-1-3-12(14)15(13)18-19/h1-8,18H,9H2
InChIKeyNWMIRECIGJOWSN-UHFFFAOYSA-N
MW346.80 g/mol
LogP2.77
Rot. Bonds1

About 2-(4-chlorophenyl)-5,5-dioxo-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one

2-(4-chlorophenyl)-5,5-dioxo-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one (PubChem CID 13017523) has the molecular formula C16H11ClN2O3S and a molecular weight of 346.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5,5-dioxo-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5,5-dioxo-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one
PubChem CID13017523
Molecular FormulaC16H11ClN2O3S
Molecular Weight346.80 g/mol
Exact Mass346.02
IUPAC Name2-(4-chlorophenyl)-5,5-dioxo-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one
SMILESO=c1c2c([nH]n1-c1ccc(Cl)cc1)-c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C16H11ClN2O3S/c17-10-5-7-11(8-6-10)19-16(20)13-9-23(21,22)14-4-2-1-3-12(14)15(13)18-19/h1-8,18H,9H2
InChIKeyNWMIRECIGJOWSN-UHFFFAOYSA-N
XLogP2.77
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5,5-dioxo-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5,5-dioxo-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one (CID 13017523) is 2-(4-chlorophenyl)-5,5-dioxo-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5,5-dioxo-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5,5-dioxo-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one is O=c1c2c([nH]n1-c1ccc(Cl)cc1)-c1ccccc1S(=O)(=O)C2.
What is the InChIKey of 2-(4-chlorophenyl)-5,5-dioxo-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one?
The InChIKey is NWMIRECIGJOWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3S/c17-10-5-7-11(8-6-10)19-16(20)13-9-23(21,22)14-4-2-1-3-12(14)15(13)18-19/h1-8,18H,9H2.
What are the key properties of 2-(4-chlorophenyl)-5,5-dioxo-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one?
2-(4-chlorophenyl)-5,5-dioxo-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one has a molecular weight of 346.80 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5,5-dioxo-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one is sourced from PubChem (CID 13017523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).