(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one

C19H17ClN2O3 — CID 135688428

IUPAC(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccc(C)cc3)N=C2C)c(Cl)cc1O
InChIInChI=1S/C19H17ClN2O3/c1-11-4-6-14(7-5-11)22-19(24)15(12(2)21-22)8-13-9-18(25-3)17(23)10-16(13)20/h4-10,23H,1-3H3/b15-8+
InChIKeyBDHKEZBFQAEODU-OVCLIPMQSA-N
MW356.81 g/mol
LogP4.17
Rot. Bonds3

About (4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one

(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one (PubChem CID 135688428) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
PubChem CID135688428
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccc(C)cc3)N=C2C)c(Cl)cc1O
InChIInChI=1S/C19H17ClN2O3/c1-11-4-6-14(7-5-11)22-19(24)15(12(2)21-22)8-13-9-18(25-3)17(23)10-16(13)20/h4-10,23H,1-3H3/b15-8+
InChIKeyBDHKEZBFQAEODU-OVCLIPMQSA-N
XLogP4.17
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.17
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)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 135603200
(4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 5291123
(4Z)-2-(3,4-dichlorophenyl)-4-[(2-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135832985
4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5337120
2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253034
4-[(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 135500273
4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 135440744
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 6023463
(4E)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 6485116
(4Z)-4-[(2-methoxy-4-methylphenyl)methylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one
CID 27046527
(4Z)-2-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 5437735
(4E)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 135567967

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
The IUPAC name of (4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one (CID 135688428) is (4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one.
What is the SMILES notation for (4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
The canonical SMILES for (4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one is COc1cc(/C=C2/C(=O)N(c3ccc(C)cc3)N=C2C)c(Cl)cc1O.
What is the InChIKey of (4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
The InChIKey is BDHKEZBFQAEODU-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-11-4-6-14(7-5-11)22-19(24)15(12(2)21-22)8-13-9-18(25-3)17(23)10-16(13)20/h4-10,23H,1-3H3/b15-8+.
What are the key properties of (4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one has a molecular weight of 356.81 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one is sourced from PubChem (CID 135688428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).