2,2,2-trifluoro-1-[8-fluoro-3-(3-morpholin-4-ylpropyl)-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-2-yl]ethanone

C25H25F4N3O3 — CID 11547700

IUPAC2,2,2-trifluoro-1-[8-fluoro-3-(3-morpholin-4-ylpropyl)-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-2-yl]ethanone
SMILESO=C(N1N=C2c3cc(F)ccc3OCC2C1(CCCN1CCOCC1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H25F4N3O3/c26-18-7-8-21-19(15-18)22-20(16-35-21)24(17-5-2-1-3-6-17,32(30-22)23(33)25(27,28)29)9-4-10-31-11-13-34-14-12-31/h1-3,5-8,15,20H,4,9-14,16H2
InChIKeyZIEMHPRLOYFXHF-UHFFFAOYSA-N
MW491.49 g/mol
LogP3.95
Rot. Bonds5

About 2,2,2-trifluoro-1-[8-fluoro-3-(3-morpholin-4-ylpropyl)-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-2-yl]ethanone

2,2,2-trifluoro-1-[8-fluoro-3-(3-morpholin-4-ylpropyl)-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-2-yl]ethanone (PubChem CID 11547700) has the molecular formula C25H25F4N3O3 and a molecular weight of 491.49 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[8-fluoro-3-(3-morpholin-4-ylpropyl)-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[8-fluoro-3-(3-morpholin-4-ylpropyl)-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-2-yl]ethanone
PubChem CID11547700
Molecular FormulaC25H25F4N3O3
Molecular Weight491.49 g/mol
Exact Mass491.18
IUPAC Name2,2,2-trifluoro-1-[8-fluoro-3-(3-morpholin-4-ylpropyl)-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-2-yl]ethanone
SMILESO=C(N1N=C2c3cc(F)ccc3OCC2C1(CCCN1CCOCC1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H25F4N3O3/c26-18-7-8-21-19(15-18)22-20(16-35-21)24(17-5-2-1-3-6-17,32(30-22)23(33)25(27,28)29)9-4-10-31-11-13-34-14-12-31/h1-3,5-8,15,20H,4,9-14,16H2
InChIKeyZIEMHPRLOYFXHF-UHFFFAOYSA-N
XLogP3.95
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[3-(2-acetyl-8-fluoro-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3-yl)propyl]piperazin-1-yl]ethanone
CID 11554748
(3S,3aS)-8-fluoro-N-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
CID 68593988
1-[(3R,3aR)-3-[3-(4-acetylpiperazin-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
CID 11662966
(3S,3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxylic acid;1-[4-[2-(methylamino)ethyl]piperazin-1-yl]ethanone
CID 68608149
1-[5-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[2-(3-morpholin-4-ylpropyl)phenyl]ethanone
CID 173025898
1-[(3S,3aS)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-8-fluoro-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
CID 11627449
1-[(5S)-3-(2,5-difluorophenyl)-5-phenyl-5-(3-thiomorpholin-4-ylpropyl)-4H-pyrazol-1-yl]ethanone
CID 68893890
1-[(3R,3aR)-8-fluoro-3-[3-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]propyl]-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
CID 11504704
(3S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30773522
(3S,3aS)-N-[2-(dimethylamino)ethyl]-8-fluoro-N-methyl-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
CID 24784493
1-[5-(2,5-difluorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one
CID 67215022
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615664

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[8-fluoro-3-(3-morpholin-4-ylpropyl)-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[8-fluoro-3-(3-morpholin-4-ylpropyl)-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-2-yl]ethanone (CID 11547700) is 2,2,2-trifluoro-1-[8-fluoro-3-(3-morpholin-4-ylpropyl)-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[8-fluoro-3-(3-morpholin-4-ylpropyl)-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[8-fluoro-3-(3-morpholin-4-ylpropyl)-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-2-yl]ethanone is O=C(N1N=C2c3cc(F)ccc3OCC2C1(CCCN1CCOCC1)c1ccccc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[8-fluoro-3-(3-morpholin-4-ylpropyl)-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-2-yl]ethanone?
The InChIKey is ZIEMHPRLOYFXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N3O3/c26-18-7-8-21-19(15-18)22-20(16-35-21)24(17-5-2-1-3-6-17,32(30-22)23(33)25(27,28)29)9-4-10-31-11-13-34-14-12-31/h1-3,5-8,15,20H,4,9-14,16H2.
What are the key properties of 2,2,2-trifluoro-1-[8-fluoro-3-(3-morpholin-4-ylpropyl)-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-2-yl]ethanone?
2,2,2-trifluoro-1-[8-fluoro-3-(3-morpholin-4-ylpropyl)-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-2-yl]ethanone has a molecular weight of 491.49 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[8-fluoro-3-(3-morpholin-4-ylpropyl)-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-2-yl]ethanone is sourced from PubChem (CID 11547700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).