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

C18H14Cl2N2O3 — CID 135470761

IUPAC(4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1cccc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)c1O
InChIInChI=1S/C18H14Cl2N2O3/c1-10-13(8-11-4-3-5-16(25-2)17(11)23)18(24)22(21-10)12-6-7-14(19)15(20)9-12/h3-9,23H,1-2H3/b13-8+
InChIKeyJAVMHXOTFVMGAM-MDWZMJQESA-N
MW377.23 g/mol
LogP4.51
Rot. Bonds3

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

(4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 135470761) has the molecular formula C18H14Cl2N2O3 and a molecular weight of 377.23 g/mol. Its IUPAC name is (4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID135470761
Molecular FormulaC18H14Cl2N2O3
Molecular Weight377.23 g/mol
Exact Mass376.04
IUPAC Name(4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1cccc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)c1O
InChIInChI=1S/C18H14Cl2N2O3/c1-10-13(8-11-4-3-5-16(25-2)17(11)23)18(24)22(21-10)12-6-7-14(19)15(20)9-12/h3-9,23H,1-2H3/b13-8+
InChIKeyJAVMHXOTFVMGAM-MDWZMJQESA-N
XLogP4.51
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4E)-1-(3,4-dichlorophenyl)-4-(4-hydroxy-3-methoxybenzylidene)pyrazolidine-3,5-dione
CID 1104467
1-(4-chlorophenyl)-4-(3,4-dimethoxybenzylidene)-3-(trifluoromethyl)-1H-pyrazol-5(4H)-one
CID 1007614
4-[4-(benzyloxy)-3-methoxybenzylidene]-2-(4-chlorophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 5760034
2-(4-Chlorophenyl)-4-(3,4-dimethoxybenzylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 92211475
(4E)-2-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 132787258
(4E)-2-(4-chlorophenyl)-5-methyl-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrazol-3-one
CID 145984407
(4E)-2-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 145991699
2-[4-[(E)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 1022873
(E)-N-(3,4-dichlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 45377694
(4E)-4-(2-hydroxy-3-methoxybenzylidene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 135511554
(4Z)-2-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1219201
1-(3,4-Dichlorophenyl)-4-(3-hydroxy-4-methoxybenzylidene)pyrazolidine-3,5-dione
CID 44592329

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one (CID 135470761) is (4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one is COc1cccc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)c1O.
What is the InChIKey of (4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is JAVMHXOTFVMGAM-MDWZMJQESA-N. The full InChI is InChI=1S/C18H14Cl2N2O3/c1-10-13(8-11-4-3-5-16(25-2)17(11)23)18(24)22(21-10)12-6-7-14(19)15(20)9-12/h3-9,23H,1-2H3/b13-8+.
What are the key properties of (4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
(4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 377.23 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 135470761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).