ethyl 4-[(4Z)-3-methyl-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoate

C24H20N4O5 — CID 5498165

IUPACethyl 4-[(4Z)-3-methyl-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(C)/C(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C24H20N4O5/c1-3-33-24(30)17-6-8-19(9-7-17)27-23(29)22(16(2)25-27)15-21-5-4-14-26(21)18-10-12-20(13-11-18)28(31)32/h4-15H,3H2,1-2H3/b22-15-
InChIKeyYKAKKMJHCJQYME-JCMHNJIXSA-N
MW444.45 g/mol
LogP4.37
Rot. Bonds6

About ethyl 4-[(4Z)-3-methyl-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoate

ethyl 4-[(4Z)-3-methyl-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoate (PubChem CID 5498165) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is ethyl 4-[(4Z)-3-methyl-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4Z)-3-methyl-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoate
PubChem CID5498165
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC Nameethyl 4-[(4Z)-3-methyl-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(C)/C(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C24H20N4O5/c1-3-33-24(30)17-6-8-19(9-7-17)27-23(29)22(16(2)25-27)15-21-5-4-14-26(21)18-10-12-20(13-11-18)28(31)32/h4-15H,3H2,1-2H3/b22-15-
InChIKeyYKAKKMJHCJQYME-JCMHNJIXSA-N
XLogP4.37
TPSA107.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.37
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(4Z)-3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoate
CID 6266416
(4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one
CID 5294539
(4Z)-4-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 21216260
3-[3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoic acid
CID 4673732
[2-ethoxy-4-[(E)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 6154169
(4E)-2-(4-ethylphenyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
CID 6538028
ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 5428638
(4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 5378480
ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate
CID 71833163
1-(4-methylphenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1352777
(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 135939424
ethyl 4-[[3-methyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4764937

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4Z)-3-methyl-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[(4Z)-3-methyl-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoate (CID 5498165) is ethyl 4-[(4Z)-3-methyl-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(4Z)-3-methyl-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(4Z)-3-methyl-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoate is CCOC(=O)c1ccc(N2N=C(C)/C(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[(4Z)-3-methyl-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoate?
The InChIKey is YKAKKMJHCJQYME-JCMHNJIXSA-N. The full InChI is InChI=1S/C24H20N4O5/c1-3-33-24(30)17-6-8-19(9-7-17)27-23(29)22(16(2)25-27)15-21-5-4-14-26(21)18-10-12-20(13-11-18)28(31)32/h4-15H,3H2,1-2H3/b22-15-.
What are the key properties of ethyl 4-[(4Z)-3-methyl-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoate?
ethyl 4-[(4Z)-3-methyl-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoate has a molecular weight of 444.45 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4Z)-3-methyl-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoate is sourced from PubChem (CID 5498165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).