4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one

C25H21FN6O2 — CID 46200134

IUPAC4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one
SMILESCc1cn(-c2ccc(/C=C/C3=NC(=O)C(c4ccc(F)cc4)N4CCCN34)c3cnoc23)cn1
InChIInChI=1S/C25H21FN6O2/c1-16-14-30(15-27-16)21-9-5-17(20-13-28-34-24(20)21)6-10-22-29-25(33)23(32-12-2-11-31(22)32)18-3-7-19(26)8-4-18/h3-10,13-15,23H,2,11-12H2,1H3/b10-6+
InChIKeyRGLMCVPEAPDLPL-UXBLZVDNSA-N
MW456.48 g/mol
LogP4.08
Rot. Bonds4

About 4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one

4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one (PubChem CID 46200134) has the molecular formula C25H21FN6O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one
PubChem CID46200134
Molecular FormulaC25H21FN6O2
Molecular Weight456.48 g/mol
Exact Mass456.17
IUPAC Name4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one
SMILESCc1cn(-c2ccc(/C=C/C3=NC(=O)C(c4ccc(F)cc4)N4CCCN34)c3cnoc23)cn1
InChIInChI=1S/C25H21FN6O2/c1-16-14-30(15-27-16)21-9-5-17(20-13-28-34-24(20)21)6-10-22-29-25(33)23(32-12-2-11-31(22)32)18-3-7-19(26)8-4-18/h3-10,13-15,23H,2,11-12H2,1H3/b10-6+
InChIKeyRGLMCVPEAPDLPL-UXBLZVDNSA-N
XLogP4.08
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one with MolForge

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Related Compounds

N-(4-fluorophenyl)-N'-[(5E)-5-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,2-diamine
CID 143987759
4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-2-one
CID 75171421
(1R,3Z,6S,8aR)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one;(1S,3Z,6S,8aR)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
CID 159867183
6-[1-(4-fluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one
CID 58122343
(4R,9aS)-4-(4-fluorophenyl)-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylidene-1,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one
CID 69075186
ethane;4-[(4-fluorophenyl)methyl]-1-[(E)-2-[3-methoxy-4-(6-methyl-4H-pyrimidin-3-yl)phenyl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one
CID 143987658
8a-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-one
CID 25141492
6-[1-(3,5-difluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one
CID 58122408
3-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1H-indolizin-5-one
CID 59591030
1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-phenyl-3,5,5a,7,8,9-hexahydro-2H-pyrido[1,2-b]diazepin-4-one
CID 90788319
1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7-tetrahydroindolizin-5-one
CID 66961089
8-(4-fluorophenyl)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 67606635

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one?
The IUPAC name of 4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one (CID 46200134) is 4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one is Cc1cn(-c2ccc(/C=C/C3=NC(=O)C(c4ccc(F)cc4)N4CCCN34)c3cnoc23)cn1.
What is the InChIKey of 4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one?
The InChIKey is RGLMCVPEAPDLPL-UXBLZVDNSA-N. The full InChI is InChI=1S/C25H21FN6O2/c1-16-14-30(15-27-16)21-9-5-17(20-13-28-34-24(20)21)6-10-22-29-25(33)23(32-12-2-11-31(22)32)18-3-7-19(26)8-4-18/h3-10,13-15,23H,2,11-12H2,1H3/b10-6+.
What are the key properties of 4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one?
4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one has a molecular weight of 456.48 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[(E)-2-[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,2-a][1,2,4]triazin-3-one is sourced from PubChem (CID 46200134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).