(4E)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one

C19H16Cl2N2O — CID 6485116

IUPAC(4E)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2N2O/c1-11-4-7-16(8-12(11)2)23-19(24)17(13(3)22-23)9-14-5-6-15(20)10-18(14)21/h4-10H,1-3H3/b17-9+
InChIKeyHVIFKFVTBHIIGY-RQZCQDPDSA-N
MW359.26 g/mol
LogP5.42
Rot. Bonds2

About (4E)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one

(4E)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one (PubChem CID 6485116) has the molecular formula C19H16Cl2N2O and a molecular weight of 359.26 g/mol. Its IUPAC name is (4E)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
PubChem CID6485116
Molecular FormulaC19H16Cl2N2O
Molecular Weight359.26 g/mol
Exact Mass358.06
IUPAC Name(4E)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2N2O/c1-11-4-7-16(8-12(11)2)23-19(24)17(13(3)22-23)9-14-5-6-15(20)10-18(14)21/h4-10H,1-3H3/b17-9+
InChIKeyHVIFKFVTBHIIGY-RQZCQDPDSA-N
XLogP5.42
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.26
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 6023463
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-naphthalen-2-ylpyrazol-3-one
CID 7827599
2-(3,4-dichlorophenyl)-4-[(2-fluorophenyl)methylidene]-5-methylpyrazol-3-one
CID 78464044
(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 135688428
4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 3118158
(4Z)-2-(3,4-dichlorophenyl)-4-[(2-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135832985
2-(3,4-dimethylphenyl)-5-methyl-4-[(2-propoxyphenyl)methylidene]pyrazol-3-one
CID 2913592
2-(3,4-dimethylphenyl)-4-[[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one
CID 71820373
(4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-nitrophenyl)methylidene]pyrazol-3-one
CID 5285899
2-(3,4-dimethylphenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one
CID 7228060
5-[(2,4-dichlorophenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4048302
(4E)-2-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1122057

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one?
The IUPAC name of (4E)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one (CID 6485116) is (4E)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one is CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of (4E)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one?
The InChIKey is HVIFKFVTBHIIGY-RQZCQDPDSA-N. The full InChI is InChI=1S/C19H16Cl2N2O/c1-11-4-7-16(8-12(11)2)23-19(24)17(13(3)22-23)9-14-5-6-15(20)10-18(14)21/h4-10H,1-3H3/b17-9+.
What are the key properties of (4E)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one?
(4E)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one has a molecular weight of 359.26 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one is sourced from PubChem (CID 6485116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).