ethyl 7'-amino-1',2,3'-trioxo-2'-phenylspiro[acenaphthylene-1,5'-pyrazolo[1,2-a][1,2,4]triazole]-6'-carboxylate

C25H18N4O5 — CID 102580534

IUPACethyl 7'-amino-1',2,3'-trioxo-2'-phenylspiro[acenaphthylene-1,5'-pyrazolo[1,2-a][1,2,4]triazole]-6'-carboxylate
SMILESCCOC(=O)C1=C(N)n2c(=O)n(-c3ccccc3)c(=O)n2C12C(=O)c1cccc3cccc2c13
InChIInChI=1S/C25H18N4O5/c1-2-34-22(31)19-21(26)28-23(32)27(15-10-4-3-5-11-15)24(33)29(28)25(19)17-13-7-9-14-8-6-12-16(18(14)17)20(25)30/h3-13H,2,26H2,1H3
InChIKeyPNRVNGKDYXBTQH-UHFFFAOYSA-N
MW454.44 g/mol
LogP1.60
Rot. Bonds3

About ethyl 7'-amino-1',2,3'-trioxo-2'-phenylspiro[acenaphthylene-1,5'-pyrazolo[1,2-a][1,2,4]triazole]-6'-carboxylate

ethyl 7'-amino-1',2,3'-trioxo-2'-phenylspiro[acenaphthylene-1,5'-pyrazolo[1,2-a][1,2,4]triazole]-6'-carboxylate (PubChem CID 102580534) has the molecular formula C25H18N4O5 and a molecular weight of 454.44 g/mol. Its IUPAC name is ethyl 7'-amino-1',2,3'-trioxo-2'-phenylspiro[acenaphthylene-1,5'-pyrazolo[1,2-a][1,2,4]triazole]-6'-carboxylate.

Molecular Properties

Compound Nameethyl 7'-amino-1',2,3'-trioxo-2'-phenylspiro[acenaphthylene-1,5'-pyrazolo[1,2-a][1,2,4]triazole]-6'-carboxylate
PubChem CID102580534
Molecular FormulaC25H18N4O5
Molecular Weight454.44 g/mol
Exact Mass454.13
IUPAC Nameethyl 7'-amino-1',2,3'-trioxo-2'-phenylspiro[acenaphthylene-1,5'-pyrazolo[1,2-a][1,2,4]triazole]-6'-carboxylate
SMILESCCOC(=O)C1=C(N)n2c(=O)n(-c3ccccc3)c(=O)n2C12C(=O)c1cccc3cccc2c13
InChIInChI=1S/C25H18N4O5/c1-2-34-22(31)19-21(26)28-23(32)27(15-10-4-3-5-11-15)24(33)29(28)25(19)17-13-7-9-14-8-6-12-16(18(14)17)20(25)30/h3-13H,2,26H2,1H3
InChIKeyPNRVNGKDYXBTQH-UHFFFAOYSA-N
XLogP1.60
TPSA118.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 7'-amino-1',2,3'-trioxo-2'-phenylspiro[acenaphthylene-1,5'-pyrazolo[1,2-a][1,2,4]triazole]-6'-carboxylate with MolForge

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Related Compounds

ethyl (3R,10aS)-2'-oxo-2-phenylspiro[10,10a-dihydro-5H-pyrrolo[1,2-b]isoquinoline-3,1'-acenaphthylene]-1-carboxylate
CID 11626962
ethyl 1'-benzyl-2'-methyl-2,5'-dioxospiro[acenaphthylene-1,4'-indeno[1,2-b]pyridine]-3'-carboxylate
CID 102217096
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
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(2-oxo-1-phenacylacenaphthylen-1-yl) benzoate
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ethyl 2-methyl-3,5-dioxo-4-phenyl-1,2,4-triazine-6-carboxylate
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ethyl 2-methyl-3-phenylimidazole-4-carboxylate
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ethyl 9-hydroxy-9-(trifluoromethyl)fluorene-4-carboxylate
CID 59493198
ethyl 2-[4-(1-ethoxycarbonyl-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindol-2-yl)phenyl]-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 7'-amino-1',2,3'-trioxo-2'-phenylspiro[acenaphthylene-1,5'-pyrazolo[1,2-a][1,2,4]triazole]-6'-carboxylate?
The IUPAC name of ethyl 7'-amino-1',2,3'-trioxo-2'-phenylspiro[acenaphthylene-1,5'-pyrazolo[1,2-a][1,2,4]triazole]-6'-carboxylate (CID 102580534) is ethyl 7'-amino-1',2,3'-trioxo-2'-phenylspiro[acenaphthylene-1,5'-pyrazolo[1,2-a][1,2,4]triazole]-6'-carboxylate.
What is the SMILES notation for ethyl 7'-amino-1',2,3'-trioxo-2'-phenylspiro[acenaphthylene-1,5'-pyrazolo[1,2-a][1,2,4]triazole]-6'-carboxylate?
The canonical SMILES for ethyl 7'-amino-1',2,3'-trioxo-2'-phenylspiro[acenaphthylene-1,5'-pyrazolo[1,2-a][1,2,4]triazole]-6'-carboxylate is CCOC(=O)C1=C(N)n2c(=O)n(-c3ccccc3)c(=O)n2C12C(=O)c1cccc3cccc2c13.
What is the InChIKey of ethyl 7'-amino-1',2,3'-trioxo-2'-phenylspiro[acenaphthylene-1,5'-pyrazolo[1,2-a][1,2,4]triazole]-6'-carboxylate?
The InChIKey is PNRVNGKDYXBTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O5/c1-2-34-22(31)19-21(26)28-23(32)27(15-10-4-3-5-11-15)24(33)29(28)25(19)17-13-7-9-14-8-6-12-16(18(14)17)20(25)30/h3-13H,2,26H2,1H3.
What are the key properties of ethyl 7'-amino-1',2,3'-trioxo-2'-phenylspiro[acenaphthylene-1,5'-pyrazolo[1,2-a][1,2,4]triazole]-6'-carboxylate?
ethyl 7'-amino-1',2,3'-trioxo-2'-phenylspiro[acenaphthylene-1,5'-pyrazolo[1,2-a][1,2,4]triazole]-6'-carboxylate has a molecular weight of 454.44 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7'-amino-1',2,3'-trioxo-2'-phenylspiro[acenaphthylene-1,5'-pyrazolo[1,2-a][1,2,4]triazole]-6'-carboxylate is sourced from PubChem (CID 102580534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).