(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-one

C20H18Cl2N2O3 — CID 135642591

IUPAC(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-one
SMILESCCOc1cc(/C=C2\C(=O)N(c3ccc(C)c(Cl)c3)N=C2C)cc(Cl)c1O
InChIInChI=1S/C20H18Cl2N2O3/c1-4-27-18-9-13(8-17(22)19(18)25)7-15-12(3)23-24(20(15)26)14-6-5-11(2)16(21)10-14/h5-10,25H,4H2,1-3H3/b15-7-
InChIKeyHIBZEGCJMGDZSN-CHHVJCJISA-N
MW405.28 g/mol
LogP5.21
Rot. Bonds4

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

(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-one (PubChem CID 135642591) has the molecular formula C20H18Cl2N2O3 and a molecular weight of 405.28 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-one
PubChem CID135642591
Molecular FormulaC20H18Cl2N2O3
Molecular Weight405.28 g/mol
Exact Mass404.07
IUPAC Name(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-one
SMILESCCOc1cc(/C=C2\C(=O)N(c3ccc(C)c(Cl)c3)N=C2C)cc(Cl)c1O
InChIInChI=1S/C20H18Cl2N2O3/c1-4-27-18-9-13(8-17(22)19(18)25)7-15-12(3)23-24(20(15)26)14-6-5-11(2)16(21)10-14/h5-10,25H,4H2,1-3H3/b15-7-
InChIKeyHIBZEGCJMGDZSN-CHHVJCJISA-N
XLogP5.21
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.28
LogP ≤ 55.21
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-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chlorophenyl)-5-methylpyrazol-3-one
CID 135810486
2-chloro-5-[(4Z)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253835
(4Z)-2-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-5-methylpyrazol-3-one
CID 1342802
(4E)-2-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-5-methylpyrazol-3-one
CID 1342801
[4-[[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenyl] acetate
CID 3111750
(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 137086153
4-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 1364534
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
CID 135444157
4-[(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 135500273
(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 135400272
4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 135440744
(4E)-2-(3-bromophenyl)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1222792

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-one (CID 135642591) is (4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-one is CCOc1cc(/C=C2\C(=O)N(c3ccc(C)c(Cl)c3)N=C2C)cc(Cl)c1O.
What is the InChIKey of (4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-one?
The InChIKey is HIBZEGCJMGDZSN-CHHVJCJISA-N. The full InChI is InChI=1S/C20H18Cl2N2O3/c1-4-27-18-9-13(8-17(22)19(18)25)7-15-12(3)23-24(20(15)26)14-6-5-11(2)16(21)10-14/h5-10,25H,4H2,1-3H3/b15-7-.
What are the key properties of (4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-one?
(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-one has a molecular weight of 405.28 g/mol, XLogP of 5.21, 4 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-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-one is sourced from PubChem (CID 135642591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).