ethyl 4-[4-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzoate

C26H19N5O5 — CID 135698929

IUPACethyl 4-[4-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2[nH]c(=O)c(/C=c3\c(C)c(C#N)c4nc5ccccc5n4c3=O)c2O)cc1
InChIInChI=1S/C26H19N5O5/c1-3-36-26(35)15-8-10-16(11-9-15)31-25(34)18(23(32)29-31)12-17-14(2)19(13-27)22-28-20-6-4-5-7-21(20)30(22)24(17)33/h4-12,34H,3H2,1-2H3,(H,29,32)/b17-12+
InChIKeyCOFOSOJFVUMEID-SFQUDFHCSA-N
MW481.47 g/mol
LogP1.94
Rot. Bonds4

About ethyl 4-[4-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzoate

ethyl 4-[4-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzoate (PubChem CID 135698929) has the molecular formula C26H19N5O5 and a molecular weight of 481.47 g/mol. Its IUPAC name is ethyl 4-[4-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzoate
PubChem CID135698929
Molecular FormulaC26H19N5O5
Molecular Weight481.47 g/mol
Exact Mass481.14
IUPAC Nameethyl 4-[4-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2[nH]c(=O)c(/C=c3\c(C)c(C#N)c4nc5ccccc5n4c3=O)c2O)cc1
InChIInChI=1S/C26H19N5O5/c1-3-36-26(35)15-8-10-16(11-9-15)31-25(34)18(23(32)29-31)12-17-14(2)19(13-27)22-28-20-6-4-5-7-21(20)30(22)24(17)33/h4-12,34H,3H2,1-2H3,(H,29,32)/b17-12+
InChIKeyCOFOSOJFVUMEID-SFQUDFHCSA-N
XLogP1.94
TPSA142.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[4-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzoate with MolForge

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Related Compounds

2-[[2-(3-bromophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1105583
2-[5-cyano-3-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]ethyl acetate
CID 135572000
5-[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-2-hydroxy-1,4-dimethyl-6-oxopyridine-3-carboxamide
CID 135699107
(2Z)-2-[[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 18529987
(2Z)-2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 18529989
4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid
CID 5079058
(2Z)-2-[(4-acetylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 18526788
propan-2-yl 4-[2-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]hydrazinyl]benzoate
CID 3921673
(2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 171979540
(2Z)-2-[(3-hydroxy-1-benzothiophen-2-yl)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 135452034
ethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate
CID 122225994
2-[(2-hydroxy-5-methylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1082020

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzoate?
The IUPAC name of ethyl 4-[4-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzoate (CID 135698929) is ethyl 4-[4-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzoate is CCOC(=O)c1ccc(-n2[nH]c(=O)c(/C=c3\c(C)c(C#N)c4nc5ccccc5n4c3=O)c2O)cc1.
What is the InChIKey of ethyl 4-[4-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzoate?
The InChIKey is COFOSOJFVUMEID-SFQUDFHCSA-N. The full InChI is InChI=1S/C26H19N5O5/c1-3-36-26(35)15-8-10-16(11-9-15)31-25(34)18(23(32)29-31)12-17-14(2)19(13-27)22-28-20-6-4-5-7-21(20)30(22)24(17)33/h4-12,34H,3H2,1-2H3,(H,29,32)/b17-12+.
What are the key properties of ethyl 4-[4-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzoate?
ethyl 4-[4-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzoate has a molecular weight of 481.47 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(E)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzoate is sourced from PubChem (CID 135698929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).