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

C21H18FN3O3S — CID 122545833

IUPAC[1-(4-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(-c2ccc(F)cc2)c2c1CS(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C21H18FN3O3S/c22-14-5-7-15(8-6-14)25-20-16-3-1-2-4-18(16)29(27)13-17(20)19(23-25)21(26)24-9-11-28-12-10-24/h1-8H,9-13H2
InChIKeyZSGWWUCQOQETGH-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.77
Rot. Bonds2

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

[1-(4-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 122545833) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID122545833
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name[1-(4-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(-c2ccc(F)cc2)c2c1CS(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C21H18FN3O3S/c22-14-5-7-15(8-6-14)25-20-16-3-1-2-4-18(16)29(27)13-17(20)19(23-25)21(26)24-9-11-28-12-10-24/h1-8H,9-13H2
InChIKeyZSGWWUCQOQETGH-UHFFFAOYSA-N
XLogP2.77
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

morpholin-4-yl-[5-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
CID 122545716
morpholin-4-yl-[1-[3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
CID 122545746
morpholin-4-yl-[1-[[1-(oxan-4-yl)pyrrolidin-3-ylidene]methyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
CID 123286251
(6-fluoro-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
CID 123909958
[1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66579079
ethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 122545637
[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-[(1R,6S)-2-oxa-5-azabicyclo[4.2.0]octan-5-yl]methanone
CID 166936254
[1-[4-[(dimethylamino)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 123865604
1-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 24671541
[1-(5-fluoro-2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66579152
[1-(3-hydroxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66578928
[5,5-dihydroxy-1-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 122526842

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-(4-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 122545833) is [1-(4-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-(4-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-(4-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is O=C(c1nn(-c2ccc(F)cc2)c2c1CS(=O)c1ccccc1-2)N1CCOCC1.
What is the InChIKey of [1-(4-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is ZSGWWUCQOQETGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c22-14-5-7-15(8-6-14)25-20-16-3-1-2-4-18(16)29(27)13-17(20)19(23-25)21(26)24-9-11-28-12-10-24/h1-8H,9-13H2.
What are the key properties of [1-(4-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-(4-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 411.46 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 122545833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).