ethyl 1-(2-chlorophenyl)-8-oxo-4-phenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate

C21H22ClN3O3 — CID 102226835

IUPACethyl 1-(2-chlorophenyl)-8-oxo-4-phenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)C1NC(c2ccccc2Cl)N2C(=O)CCN2C1c1ccccc1
InChIInChI=1S/C21H22ClN3O3/c1-2-28-21(27)18-19(14-8-4-3-5-9-14)24-13-12-17(26)25(24)20(23-18)15-10-6-7-11-16(15)22/h3-11,18-20,23H,2,12-13H2,1H3
InChIKeyPHVFFSMHXWMTFC-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.06
Rot. Bonds4

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

ethyl 1-(2-chlorophenyl)-8-oxo-4-phenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate (PubChem CID 102226835) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is ethyl 1-(2-chlorophenyl)-8-oxo-4-phenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chlorophenyl)-8-oxo-4-phenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate
PubChem CID102226835
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Nameethyl 1-(2-chlorophenyl)-8-oxo-4-phenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)C1NC(c2ccccc2Cl)N2C(=O)CCN2C1c1ccccc1
InChIInChI=1S/C21H22ClN3O3/c1-2-28-21(27)18-19(14-8-4-3-5-9-14)24-13-12-17(26)25(24)20(23-18)15-10-6-7-11-16(15)22/h3-11,18-20,23H,2,12-13H2,1H3
InChIKeyPHVFFSMHXWMTFC-UHFFFAOYSA-N
XLogP3.06
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
ethyl (2R,4S,5S)-1-(2-ethoxy-2-oxoethyl)-2,5-diphenylimidazolidine-4-carboxylate
CID 134963269
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
cis-ethyl (1S,2R)-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 86338840
ethyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate
CID 134162600
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
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CID 129452981
ethyl 6-(2-chlorophenyl)-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 2830425
ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate
CID 11739857
ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11440377
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
CID 102431276
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chlorophenyl)-8-oxo-4-phenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate?
The IUPAC name of 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) is ethyl 1-(2-chlorophenyl)-8-oxo-4-phenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-chlorophenyl)-8-oxo-4-phenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-chlorophenyl)-8-oxo-4-phenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate is CCOC(=O)C1NC(c2ccccc2Cl)N2C(=O)CCN2C1c1ccccc1.
What is the InChIKey of ethyl 1-(2-chlorophenyl)-8-oxo-4-phenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate?
The InChIKey is PHVFFSMHXWMTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-2-28-21(27)18-19(14-8-4-3-5-9-14)24-13-12-17(26)25(24)20(23-18)15-10-6-7-11-16(15)22/h3-11,18-20,23H,2,12-13H2,1H3.
What are the key properties of ethyl 1-(2-chlorophenyl)-8-oxo-4-phenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate?
ethyl 1-(2-chlorophenyl)-8-oxo-4-phenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate has a molecular weight of 399.88 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chlorophenyl)-8-oxo-4-phenyl-1,2,3,4,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 102226835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).