(4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one

C20H19N3O5 — CID 5291123

IUPAC(4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccc(C)cc3)N=C2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H19N3O5/c1-12-5-7-15(8-6-12)22-20(24)16(13(2)21-22)9-14-10-18(27-3)19(28-4)11-17(14)23(25)26/h5-11H,1-4H3/b16-9+
InChIKeyIUOPNJCYHATIPY-CXUHLZMHSA-N
MW381.39 g/mol
LogP3.73
Rot. Bonds5

About (4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one

(4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one (PubChem CID 5291123) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is (4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
PubChem CID5291123
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name(4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccc(C)cc3)N=C2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H19N3O5/c1-12-5-7-15(8-6-12)22-20(24)16(13(2)21-22)9-14-10-18(27-3)19(28-4)11-17(14)23(25)26/h5-11H,1-4H3/b16-9+
InChIKeyIUOPNJCYHATIPY-CXUHLZMHSA-N
XLogP3.73
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1069875
4-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1371947
2-chloro-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6737576
(4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126044539
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 2829385
(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 135688428
(4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one
CID 6113088
(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 135939424
4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5337120
2-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
CID 4259221
(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 135400272
4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 69467038

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
The IUPAC name of (4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one (CID 5291123) is (4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one.
What is the SMILES notation for (4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
The canonical SMILES for (4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one is COc1cc(/C=C2/C(=O)N(c3ccc(C)cc3)N=C2C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
The InChIKey is IUOPNJCYHATIPY-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-12-5-7-15(8-6-12)22-20(24)16(13(2)21-22)9-14-10-18(27-3)19(28-4)11-17(14)23(25)26/h5-11H,1-4H3/b16-9+.
What are the key properties of (4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
(4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one has a molecular weight of 381.39 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one is sourced from PubChem (CID 5291123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).