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

C19H23N3O3S — CID 22519931

IUPAC(3,5-dimethylpiperidin-1-yl)-(1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone
SMILESCC1CC(C)CN(C(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)C1
InChIInChI=1S/C19H23N3O3S/c1-12-8-13(2)10-22(9-12)19(23)17-15-11-26(24,25)16-7-5-4-6-14(16)18(15)21(3)20-17/h4-7,12-13H,8-11H2,1-3H3
InChIKeyZRCHZZGDOXXCLE-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.49
Rot. Bonds1

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

(3,5-dimethylpiperidin-1-yl)-(1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone (PubChem CID 22519931) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is (3,5-dimethylpiperidin-1-yl)-(1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethylpiperidin-1-yl)-(1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone
PubChem CID22519931
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name(3,5-dimethylpiperidin-1-yl)-(1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone
SMILESCC1CC(C)CN(C(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)C1
InChIInChI=1S/C19H23N3O3S/c1-12-8-13(2)10-22(9-12)19(23)17-15-11-26(24,25)16-7-5-4-6-14(16)18(15)21(3)20-17/h4-7,12-13H,8-11H2,1-3H3
InChIKeyZRCHZZGDOXXCLE-UHFFFAOYSA-N
XLogP2.49
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylpiperidin-1-yl)-(1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone?
The IUPAC name of (3,5-dimethylpiperidin-1-yl)-(1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone (CID 22519931) is (3,5-dimethylpiperidin-1-yl)-(1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone.
What is the SMILES notation for (3,5-dimethylpiperidin-1-yl)-(1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone?
The canonical SMILES for (3,5-dimethylpiperidin-1-yl)-(1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone is CC1CC(C)CN(C(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)C1.
What is the InChIKey of (3,5-dimethylpiperidin-1-yl)-(1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone?
The InChIKey is ZRCHZZGDOXXCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-12-8-13(2)10-22(9-12)19(23)17-15-11-26(24,25)16-7-5-4-6-14(16)18(15)21(3)20-17/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of (3,5-dimethylpiperidin-1-yl)-(1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone?
(3,5-dimethylpiperidin-1-yl)-(1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone has a molecular weight of 373.48 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylpiperidin-1-yl)-(1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone is sourced from PubChem (CID 22519931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).