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

C19H20FN3O5S — CID 66581066

IUPAC[6-fluoro-5,5-dioxo-1-(oxolan-3-yl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(C2CCOC2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1
InChIInChI=1S/C19H20FN3O5S/c20-15-3-1-2-13-17-14(11-29(25,26)18(13)15)16(19(24)22-5-8-27-9-6-22)21-23(17)12-4-7-28-10-12/h1-3,12H,4-11H2
InChIKeyRGZQZTZWYUCVAY-UHFFFAOYSA-N
MW421.45 g/mol
LogP1.41
Rot. Bonds2

About [6-fluoro-5,5-dioxo-1-(oxolan-3-yl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

[6-fluoro-5,5-dioxo-1-(oxolan-3-yl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 66581066) has the molecular formula C19H20FN3O5S and a molecular weight of 421.45 g/mol. Its IUPAC name is [6-fluoro-5,5-dioxo-1-(oxolan-3-yl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-fluoro-5,5-dioxo-1-(oxolan-3-yl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID66581066
Molecular FormulaC19H20FN3O5S
Molecular Weight421.45 g/mol
Exact Mass421.11
IUPAC Name[6-fluoro-5,5-dioxo-1-(oxolan-3-yl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(C2CCOC2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1
InChIInChI=1S/C19H20FN3O5S/c20-15-3-1-2-13-17-14(11-29(25,26)18(13)15)16(19(24)22-5-8-27-9-6-22)21-23(17)12-4-7-28-10-12/h1-3,12H,4-11H2
InChIKeyRGZQZTZWYUCVAY-UHFFFAOYSA-N
XLogP1.41
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Msc-2360844
CID 66580799
N-butyl-N-ethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 16017082
3-{[4-(2-fluorophenyl)piperazino]carbonyl}-1-methyl-1,4-dihydro-5H-5lambda~6~-thiochromeno[4,3-c]pyrazole-5,5-dione
CID 16017736
1-methyl-5,5-dioxo-N-propan-2-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 16017742
N-(3-methoxypropyl)-1-methyl-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide 5,5-dioxide
CID 16017752
N-[3-(diethylamino)propyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 16017754
(1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone
CID 16017762
N-[3-(dipropylamino)propyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 16017776
(1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 16017784
3-[(3,5-Dimethylpiperidin-1-yl)carbonyl]-1-methyl-1,4-dihydrothiochromeno[4,3-c]pyrazole
CID 22517064
N-(4-fluorobenzyl)-1-methyl-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide 5,5-dioxide
CID 22519916
(3,5-Dimethyl-1-piperidinyl)(1-methyl-5,5-dioxido-1,4-dihydrothiochromeno[4,3-C]pyrazol-3-YL)methanone
CID 22519931

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-5,5-dioxo-1-(oxolan-3-yl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [6-fluoro-5,5-dioxo-1-(oxolan-3-yl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 66581066) is [6-fluoro-5,5-dioxo-1-(oxolan-3-yl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-fluoro-5,5-dioxo-1-(oxolan-3-yl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-fluoro-5,5-dioxo-1-(oxolan-3-yl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is O=C(c1nn(C2CCOC2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1.
What is the InChIKey of [6-fluoro-5,5-dioxo-1-(oxolan-3-yl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is RGZQZTZWYUCVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O5S/c20-15-3-1-2-13-17-14(11-29(25,26)18(13)15)16(19(24)22-5-8-27-9-6-22)21-23(17)12-4-7-28-10-12/h1-3,12H,4-11H2.
What are the key properties of [6-fluoro-5,5-dioxo-1-(oxolan-3-yl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[6-fluoro-5,5-dioxo-1-(oxolan-3-yl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 421.45 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-5,5-dioxo-1-(oxolan-3-yl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 66581066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).