ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

C23H22N4O4 — CID 5428638

IUPACethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(C)/C(=C/c3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1
InChIInChI=1S/C23H22N4O4/c1-5-31-22(29)16-7-9-17(10-8-16)27-21(28)18(14(2)24-27)12-15-6-11-19-20(13-15)26(4)23(30)25(19)3/h6-13H,5H2,1-4H3/b18-12-
InChIKeyNWCIEIWXPGSOKS-PDGQHHTCSA-N
MW418.45 g/mol
LogP2.86
Rot. Bonds4

About ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (PubChem CID 5428638) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
PubChem CID5428638
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Nameethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(C)/C(=C/c3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1
InChIInChI=1S/C23H22N4O4/c1-5-31-22(29)16-7-9-17(10-8-16)27-21(28)18(14(2)24-27)12-15-6-11-19-20(13-15)26(4)23(30)25(19)3/h6-13H,5H2,1-4H3/b18-12-
InChIKeyNWCIEIWXPGSOKS-PDGQHHTCSA-N
XLogP2.86
TPSA85.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 20833517
5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 5431153
4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 21214520
2-chloro-5-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5428636
5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 5179335
ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate
CID 71833163
propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 1016253
ethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 6373939
2-chloro-5-[5-[(Z)-[1-(4-ethoxycarbonylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5434011
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1317545
ethyl 4-[(4Z)-3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoate
CID 6266416
methyl 4-[[2-ethoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate
CID 50885607

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (CID 5428638) is ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is CCOC(=O)c1ccc(N2N=C(C)/C(=C/c3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1.
What is the InChIKey of ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The InChIKey is NWCIEIWXPGSOKS-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-5-31-22(29)16-7-9-17(10-8-16)27-21(28)18(14(2)24-27)12-15-6-11-19-20(13-15)26(4)23(30)25(19)3/h6-13H,5H2,1-4H3/b18-12-.
What are the key properties of ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate has a molecular weight of 418.45 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is sourced from PubChem (CID 5428638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).