methyl 3-[[4-[[5-ethyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate

C24H21N5O7 — CID 75193943

IUPACmethyl 3-[[4-[[5-ethyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
SMILESCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=C1NC(=O)N(Cc2cccc(C(=O)OC)c2)C1=O
InChIInChI=1S/C24H21N5O7/c1-3-19-18(21(30)28(26-19)16-7-9-17(10-8-16)29(34)35)12-20-22(31)27(24(33)25-20)13-14-5-4-6-15(11-14)23(32)36-2/h4-12,26H,3,13H2,1-2H3,(H,25,33)
InChIKeyNVPFUYQOGXWDER-UHFFFAOYSA-N
MW491.46 g/mol
LogP2.52
Rot. Bonds7

About methyl 3-[[4-[[5-ethyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate

methyl 3-[[4-[[5-ethyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate (PubChem CID 75193943) has the molecular formula C24H21N5O7 and a molecular weight of 491.46 g/mol. Its IUPAC name is methyl 3-[[4-[[5-ethyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[[5-ethyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
PubChem CID75193943
Molecular FormulaC24H21N5O7
Molecular Weight491.46 g/mol
Exact Mass491.14
IUPAC Namemethyl 3-[[4-[[5-ethyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
SMILESCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=C1NC(=O)N(Cc2cccc(C(=O)OC)c2)C1=O
InChIInChI=1S/C24H21N5O7/c1-3-19-18(21(30)28(26-19)16-7-9-17(10-8-16)29(34)35)12-20-22(31)27(24(33)25-20)13-14-5-4-6-15(11-14)23(32)36-2/h4-12,26H,3,13H2,1-2H3,(H,25,33)
InChIKeyNVPFUYQOGXWDER-UHFFFAOYSA-N
XLogP2.52
TPSA156.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', '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

5-[(5-benzyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 75193835
methyl 3-[(4-nitrophenyl)methyl]benzoate
CID 58869357
5-[(5-benzyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 75193880
3-[2-[(Z)-[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126098399
methyl 5-[[(4Z)-4-[(2-hydroxy-5-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6281480
methyl 5-[[4-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 5137551
methyl 5-[[(4Z)-4-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6077116
5-[[2-(2-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylidene]-3-[(3-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 75193959
3-[(4-methylphenyl)methyl]-5-[(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)methylidene]imidazolidine-2,4-dione
CID 78460286
(5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126241120
methyl 5-[[(4Z)-4-[[3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126403574
methyl 5-[[(4Z)-4-[[2,5-dimethyl-1-[4-[(4-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126407594

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[5-ethyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-[[5-ethyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate (CID 75193943) is methyl 3-[[4-[[5-ethyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[[5-ethyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-[[5-ethyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate is CCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=C1NC(=O)N(Cc2cccc(C(=O)OC)c2)C1=O.
What is the InChIKey of methyl 3-[[4-[[5-ethyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate?
The InChIKey is NVPFUYQOGXWDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O7/c1-3-19-18(21(30)28(26-19)16-7-9-17(10-8-16)29(34)35)12-20-22(31)27(24(33)25-20)13-14-5-4-6-15(11-14)23(32)36-2/h4-12,26H,3,13H2,1-2H3,(H,25,33).
What are the key properties of methyl 3-[[4-[[5-ethyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate?
methyl 3-[[4-[[5-ethyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate has a molecular weight of 491.46 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[5-ethyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 75193943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).