ethyl (1R,3R,4S)-8-oxo-1,4-diphenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate

C21H23N3O3 — CID 134948566

IUPACethyl (1R,3R,4S)-8-oxo-1,4-diphenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)[C@@H]1N[C@@H](c2ccccc2)N2C(=O)CCN2[C@H]1c1ccccc1
InChIInChI=1S/C21H23N3O3/c1-2-27-21(26)18-19(15-9-5-3-6-10-15)23-14-13-17(25)24(23)20(22-18)16-11-7-4-8-12-16/h3-12,18-20,22H,2,13-14H2,1H3/t18-,19+,20-/m1/s1
InChIKeyQRGVNAWMKVKDJP-HSALFYBXSA-N
MW365.43 g/mol
LogP2.41
Rot. Bonds4

About ethyl (1R,3R,4S)-8-oxo-1,4-diphenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate

ethyl (1R,3R,4S)-8-oxo-1,4-diphenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate (PubChem CID 134948566) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl (1R,3R,4S)-8-oxo-1,4-diphenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3R,4S)-8-oxo-1,4-diphenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate
PubChem CID134948566
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Nameethyl (1R,3R,4S)-8-oxo-1,4-diphenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)[C@@H]1N[C@@H](c2ccccc2)N2C(=O)CCN2[C@H]1c1ccccc1
InChIInChI=1S/C21H23N3O3/c1-2-27-21(26)18-19(15-9-5-3-6-10-15)23-14-13-17(25)24(23)20(22-18)16-11-7-4-8-12-16/h3-12,18-20,22H,2,13-14H2,1H3/t18-,19+,20-/m1/s1
InChIKeyQRGVNAWMKVKDJP-HSALFYBXSA-N
XLogP2.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,3R,4S)-8-oxo-1,4-diphenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-(2-chlorophenyl)-8-oxo-4-phenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate
CID 102226835
ethyl (2R,4S,5S)-1-(2-ethoxy-2-oxoethyl)-2,5-diphenylimidazolidine-4-carboxylate
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diethyl (7E,9R,10R)-8-methyl-3-oxo-10-phenyl-1,2,5,6,9,10-hexahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate
CID 102310512
diethyl (1S,3S,3aS,6aR)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 71519265
1-O'-tert-butyl 7-O-ethyl (5S,6R,7R)-2',3-dioxo-5-phenylspiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,3'-indole]-1',7-dicarboxylate
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diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
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ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 6997580
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate
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ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3R,4S)-8-oxo-1,4-diphenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate?
The IUPAC name of ethyl (1R,3R,4S)-8-oxo-1,4-diphenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate (CID 134948566) is ethyl (1R,3R,4S)-8-oxo-1,4-diphenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate.
What is the SMILES notation for ethyl (1R,3R,4S)-8-oxo-1,4-diphenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate?
The canonical SMILES for ethyl (1R,3R,4S)-8-oxo-1,4-diphenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate is CCOC(=O)[C@@H]1N[C@@H](c2ccccc2)N2C(=O)CCN2[C@H]1c1ccccc1.
What is the InChIKey of ethyl (1R,3R,4S)-8-oxo-1,4-diphenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate?
The InChIKey is QRGVNAWMKVKDJP-HSALFYBXSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-2-27-21(26)18-19(15-9-5-3-6-10-15)23-14-13-17(25)24(23)20(22-18)16-11-7-4-8-12-16/h3-12,18-20,22H,2,13-14H2,1H3/t18-,19+,20-/m1/s1.
What are the key properties of ethyl (1R,3R,4S)-8-oxo-1,4-diphenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate?
ethyl (1R,3R,4S)-8-oxo-1,4-diphenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3R,4S)-8-oxo-1,4-diphenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 134948566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).