(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one

C24H19ClN2O3 — CID 137086153

IUPAC(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
SMILESCCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(Cl)c1O
InChIInChI=1S/C24H19ClN2O3/c1-2-30-21-15-16(14-20(25)23(21)28)13-19-22(17-9-5-3-6-10-17)26-27(24(19)29)18-11-7-4-8-12-18/h3-15,28H,2H2,1H3/b19-13-
InChIKeyZUGSIKKLQGRQJF-UYRXBGFRSA-N
MW418.88 g/mol
LogP5.28
Rot. Bonds5

About (4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one

(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 137086153) has the molecular formula C24H19ClN2O3 and a molecular weight of 418.88 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
PubChem CID137086153
Molecular FormulaC24H19ClN2O3
Molecular Weight418.88 g/mol
Exact Mass418.11
IUPAC Name(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
SMILESCCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(Cl)c1O
InChIInChI=1S/C24H19ClN2O3/c1-2-30-21-15-16(14-20(25)23(21)28)13-19-22(17-9-5-3-6-10-17)26-27(24(19)29)18-11-7-4-8-12-18/h3-15,28H,2H2,1H3/b19-13-
InChIKeyZUGSIKKLQGRQJF-UYRXBGFRSA-N
XLogP5.28
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 55.28
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

(4Z)-4-[(3-chloro-4-ethoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126093870
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 6289464
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 92963302
(4E)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chlorophenyl)-5-methylpyrazol-3-one
CID 135810486
2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126096804
(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-one
CID 135642591
(4Z)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-phenyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one
CID 135717838
[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126098558
(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126093843
(4Z)-4-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126098907
4-[[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126087230
(4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126099337

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one (CID 137086153) is (4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one is CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(Cl)c1O.
What is the InChIKey of (4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The InChIKey is ZUGSIKKLQGRQJF-UYRXBGFRSA-N. The full InChI is InChI=1S/C24H19ClN2O3/c1-2-30-21-15-16(14-20(25)23(21)28)13-19-22(17-9-5-3-6-10-17)26-27(24(19)29)18-11-7-4-8-12-18/h3-15,28H,2H2,1H3/b19-13-.
What are the key properties of (4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 418.88 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 137086153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).