(4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one

C26H30Cl2N2O2 — CID 5295778

IUPAC(4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
SMILESCOc1c(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C26H30Cl2N2O2/c1-15-19(24(31)30(29-15)18-9-10-21(27)22(28)14-18)12-16-11-17(25(2,3)4)13-20(23(16)32-8)26(5,6)7/h9-14H,1-8H3/b19-12+
InChIKeyDFGNOPJSZRNWMI-XDHOZWIPSA-N
MW473.44 g/mol
LogP7.40
Rot. Bonds3

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

(4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one (PubChem CID 5295778) has the molecular formula C26H30Cl2N2O2 and a molecular weight of 473.44 g/mol. Its IUPAC name is (4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
PubChem CID5295778
Molecular FormulaC26H30Cl2N2O2
Molecular Weight473.44 g/mol
Exact Mass472.17
IUPAC Name(4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
SMILESCOc1c(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C26H30Cl2N2O2/c1-15-19(24(31)30(29-15)18-9-10-21(27)22(28)14-18)12-16-11-17(25(2,3)4)13-20(23(16)32-8)26(5,6)7/h9-14H,1-8H3/b19-12+
InChIKeyDFGNOPJSZRNWMI-XDHOZWIPSA-N
XLogP7.40
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
CID 1021417
(4Z)-2-(3,4-dichlorophenyl)-4-[(2-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135832985
2-(3,4-dichlorophenyl)-4-[(2-fluorophenyl)methylidene]-5-methylpyrazol-3-one
CID 78464044
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
CID 135444157
(4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one
CID 6113088
2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 1104307
2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253034
(4Z)-2-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 5437735
2-[2-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetonitrile
CID 6536723
(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 135688428
(4Z)-4-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650433
(4Z)-2-(4-chlorophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135832991

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one?
The IUPAC name of (4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one (CID 5295778) is (4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one is COc1c(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of (4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one?
The InChIKey is DFGNOPJSZRNWMI-XDHOZWIPSA-N. The full InChI is InChI=1S/C26H30Cl2N2O2/c1-15-19(24(31)30(29-15)18-9-10-21(27)22(28)14-18)12-16-11-17(25(2,3)4)13-20(23(16)32-8)26(5,6)7/h9-14H,1-8H3/b19-12+.
What are the key properties of (4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one?
(4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one has a molecular weight of 473.44 g/mol, XLogP of 7.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one is sourced from PubChem (CID 5295778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).