(1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-piperidin-1-ylmethanone

C17H19N3O3S — CID 22519936

IUPAC(1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-piperidin-1-ylmethanone
SMILESCn1nc(C(=O)N2CCCCC2)c2c1-c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C17H19N3O3S/c1-19-16-12-7-3-4-8-14(12)24(22,23)11-13(16)15(18-19)17(21)20-9-5-2-6-10-20/h3-4,7-8H,2,5-6,9-11H2,1H3
InChIKeyBNCPDRLBRCESOZ-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.00
Rot. Bonds1

About (1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-piperidin-1-ylmethanone

(1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-piperidin-1-ylmethanone (PubChem CID 22519936) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is (1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-piperidin-1-ylmethanone
PubChem CID22519936
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name(1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-piperidin-1-ylmethanone
SMILESCn1nc(C(=O)N2CCCCC2)c2c1-c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C17H19N3O3S/c1-19-16-12-7-3-4-8-14(12)24(22,23)11-13(16)15(18-19)17(21)20-9-5-2-6-10-20/h3-4,7-8H,2,5-6,9-11H2,1H3
InChIKeyBNCPDRLBRCESOZ-UHFFFAOYSA-N
XLogP2.00
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-piperidin-1-ylmethanone?
The IUPAC name of (1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-piperidin-1-ylmethanone (CID 22519936) is (1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for (1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-piperidin-1-ylmethanone?
The canonical SMILES for (1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-piperidin-1-ylmethanone is Cn1nc(C(=O)N2CCCCC2)c2c1-c1ccccc1S(=O)(=O)C2.
What is the InChIKey of (1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-piperidin-1-ylmethanone?
The InChIKey is BNCPDRLBRCESOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-19-16-12-7-3-4-8-14(12)24(22,23)11-13(16)15(18-19)17(21)20-9-5-2-6-10-20/h3-4,7-8H,2,5-6,9-11H2,1H3.
What are the key properties of (1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-piperidin-1-ylmethanone?
(1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-piperidin-1-ylmethanone has a molecular weight of 345.42 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 22519936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).