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

C21H23F2N3O4S — CID 52950225

IUPAC[1-(4,4-difluorocyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(C2CCC(F)(F)CC2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C21H23F2N3O4S/c22-21(23)7-5-14(6-8-21)26-19-15-3-1-2-4-17(15)31(28,29)13-16(19)18(24-26)20(27)25-9-11-30-12-10-25/h1-4,14H,5-13H2
InChIKeyULDRLGOGVDLJIJ-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.06
Rot. Bonds2

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

[1-(4,4-difluorocyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 52950225) has the molecular formula C21H23F2N3O4S and a molecular weight of 451.50 g/mol. Its IUPAC name is [1-(4,4-difluorocyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-(4,4-difluorocyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID52950225
Molecular FormulaC21H23F2N3O4S
Molecular Weight451.50 g/mol
Exact Mass451.14
IUPAC Name[1-(4,4-difluorocyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(C2CCC(F)(F)CC2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C21H23F2N3O4S/c22-21(23)7-5-14(6-8-21)26-19-15-3-1-2-4-17(15)31(28,29)13-16(19)18(24-26)20(27)25-9-11-30-12-10-25/h1-4,14H,5-13H2
InChIKeyULDRLGOGVDLJIJ-UHFFFAOYSA-N
XLogP3.06
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4,4-difluorocyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-(4,4-difluorocyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 52950225) is [1-(4,4-difluorocyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-(4,4-difluorocyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-(4,4-difluorocyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is O=C(c1nn(C2CCC(F)(F)CC2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1.
What is the InChIKey of [1-(4,4-difluorocyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is ULDRLGOGVDLJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O4S/c22-21(23)7-5-14(6-8-21)26-19-15-3-1-2-4-17(15)31(28,29)13-16(19)18(24-26)20(27)25-9-11-30-12-10-25/h1-4,14H,5-13H2.
What are the key properties of [1-(4,4-difluorocyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-(4,4-difluorocyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 451.50 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,4-difluorocyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 52950225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).