(5S,7R)-7-ethenyl-2-[(4-methoxyphenyl)methyl]-5-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione

C23H23N3O3 — CID 25023287

IUPAC(5S,7R)-7-ethenyl-2-[(4-methoxyphenyl)methyl]-5-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
SMILESC=C[C@H]1C[C@@H](/C=C\c2ccccc2)n2c(=O)n(Cc3ccc(OC)cc3)c(=O)n21
InChIInChI=1S/C23H23N3O3/c1-3-19-15-20(12-9-17-7-5-4-6-8-17)26-23(28)24(22(27)25(19)26)16-18-10-13-21(29-2)14-11-18/h3-14,19-20H,1,15-16H2,2H3/b12-9-/t19-,20+/m0/s1
InChIKeyPUVUQJQLAJQJHH-KLMKZAPQSA-N
MW389.46 g/mol
LogP3.25
Rot. Bonds6

About (5S,7R)-7-ethenyl-2-[(4-methoxyphenyl)methyl]-5-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione

(5S,7R)-7-ethenyl-2-[(4-methoxyphenyl)methyl]-5-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione (PubChem CID 25023287) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is (5S,7R)-7-ethenyl-2-[(4-methoxyphenyl)methyl]-5-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione.

Molecular Properties

Compound Name(5S,7R)-7-ethenyl-2-[(4-methoxyphenyl)methyl]-5-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
PubChem CID25023287
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name(5S,7R)-7-ethenyl-2-[(4-methoxyphenyl)methyl]-5-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
SMILESC=C[C@H]1C[C@@H](/C=C\c2ccccc2)n2c(=O)n(Cc3ccc(OC)cc3)c(=O)n21
InChIInChI=1S/C23H23N3O3/c1-3-19-15-20(12-9-17-7-5-4-6-8-17)26-23(28)24(22(27)25(19)26)16-18-10-13-21(29-2)14-11-18/h3-14,19-20H,1,15-16H2,2H3/b12-9-/t19-,20+/m0/s1
InChIKeyPUVUQJQLAJQJHH-KLMKZAPQSA-N
XLogP3.25
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S,7R)-7-ethenyl-2-[(4-methoxyphenyl)methyl]-5-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione with MolForge

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Related Compounds

1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
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(3R,4S)-3-ethenyl-1-[(4-methoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 10266407
(3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-2,5-dione
CID 164699527
(4R)-4-ethenyl-2-[(4-methoxyphenyl)methyl]-3,4-dihydropyrazino[1,2-a]indol-1-one
CID 134959095
1-[(4-methoxyphenyl)methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 5298834
4-benzyl-2-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione;methane
CID 159183792
1-benzyl-5-[(E)-2-(4-ethoxyphenyl)ethenyl]pyrrolidin-2-one
CID 132510409
3-amino-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-(2-phenylethenyl)azetidin-2-one
CID 70501844
1-[(4-methoxyphenyl)methyl]-5-prop-2-enylpyrrolidin-2-one
CID 102168019
3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 11235036
(2R)-1-(4-methoxyphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-2,3-dihydropyridin-4-one
CID 102357332
(3R)-3-chloro-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one
CID 97033010

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-7-ethenyl-2-[(4-methoxyphenyl)methyl]-5-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The IUPAC name of (5S,7R)-7-ethenyl-2-[(4-methoxyphenyl)methyl]-5-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione (CID 25023287) is (5S,7R)-7-ethenyl-2-[(4-methoxyphenyl)methyl]-5-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione.
What is the SMILES notation for (5S,7R)-7-ethenyl-2-[(4-methoxyphenyl)methyl]-5-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The canonical SMILES for (5S,7R)-7-ethenyl-2-[(4-methoxyphenyl)methyl]-5-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione is C=C[C@H]1C[C@@H](/C=C\c2ccccc2)n2c(=O)n(Cc3ccc(OC)cc3)c(=O)n21.
What is the InChIKey of (5S,7R)-7-ethenyl-2-[(4-methoxyphenyl)methyl]-5-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The InChIKey is PUVUQJQLAJQJHH-KLMKZAPQSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-3-19-15-20(12-9-17-7-5-4-6-8-17)26-23(28)24(22(27)25(19)26)16-18-10-13-21(29-2)14-11-18/h3-14,19-20H,1,15-16H2,2H3/b12-9-/t19-,20+/m0/s1.
What are the key properties of (5S,7R)-7-ethenyl-2-[(4-methoxyphenyl)methyl]-5-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
(5S,7R)-7-ethenyl-2-[(4-methoxyphenyl)methyl]-5-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione has a molecular weight of 389.46 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-7-ethenyl-2-[(4-methoxyphenyl)methyl]-5-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione is sourced from PubChem (CID 25023287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).