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

C21H18FN3O2S — CID 123909958

IUPAC(6-fluoro-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
SMILESO=C(c1nn(-c2ccccc2)c2c1CSc1c(F)cccc1-2)N1CCOCC1
InChIInChI=1S/C21H18FN3O2S/c22-17-8-4-7-15-19-16(13-28-20(15)17)18(21(26)24-9-11-27-12-10-24)23-25(19)14-5-2-1-3-6-14/h1-8H,9-13H2
InChIKeyYZBDZJXTZDGKAH-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.76
Rot. Bonds2

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

(6-fluoro-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone (PubChem CID 123909958) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is (6-fluoro-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone.

Molecular Properties

Compound Name(6-fluoro-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
PubChem CID123909958
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC Name(6-fluoro-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
SMILESO=C(c1nn(-c2ccccc2)c2c1CSc1c(F)cccc1-2)N1CCOCC1
InChIInChI=1S/C21H18FN3O2S/c22-17-8-4-7-15-19-16(13-28-20(15)17)18(21(26)24-9-11-27-12-10-24)23-25(19)14-5-2-1-3-6-14/h1-8H,9-13H2
InChIKeyYZBDZJXTZDGKAH-UHFFFAOYSA-N
XLogP3.76
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-3-(morpholine-4-carbonyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-8-carboxamide
CID 123642920
[1-[4-[(dimethylamino)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 123865604
6-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 123161518
[1-(4-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 122545833
[3-[3-(morpholine-4-carbonyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl methanesulfinate
CID 123156332
[1-[3-[(4-methoxypiperidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 123249872
[1-(3-hydroxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66578928
[1-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 123803758
[1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66579079
[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 90333927
(8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
CID 53000458
morpholin-4-yl-[1-[3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
CID 122545746

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone?
The IUPAC name of (6-fluoro-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone (CID 123909958) is (6-fluoro-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone.
What is the SMILES notation for (6-fluoro-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone?
The canonical SMILES for (6-fluoro-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone is O=C(c1nn(-c2ccccc2)c2c1CSc1c(F)cccc1-2)N1CCOCC1.
What is the InChIKey of (6-fluoro-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone?
The InChIKey is YZBDZJXTZDGKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c22-17-8-4-7-15-19-16(13-28-20(15)17)18(21(26)24-9-11-27-12-10-24)23-25(19)14-5-2-1-3-6-14/h1-8H,9-13H2.
What are the key properties of (6-fluoro-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone?
(6-fluoro-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone has a molecular weight of 395.46 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone is sourced from PubChem (CID 123909958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).