(4Z)-2-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one

C20H18Cl2N2O3 — CID 1219201

IUPAC(4Z)-2-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCCOc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc1OC
InChIInChI=1S/C20H18Cl2N2O3/c1-4-27-18-8-5-13(10-19(18)26-3)9-15-12(2)23-24(20(15)25)14-6-7-16(21)17(22)11-14/h5-11H,4H2,1-3H3/b15-9-
InChIKeySPBWZEIULKGNCK-DHDCSXOGSA-N
MW405.28 g/mol
LogP5.21
Rot. Bonds5

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

(4Z)-2-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 1219201) has the molecular formula C20H18Cl2N2O3 and a molecular weight of 405.28 g/mol. Its IUPAC name is (4Z)-2-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID1219201
Molecular FormulaC20H18Cl2N2O3
Molecular Weight405.28 g/mol
Exact Mass404.07
IUPAC Name(4Z)-2-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCCOc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc1OC
InChIInChI=1S/C20H18Cl2N2O3/c1-4-27-18-8-5-13(10-19(18)26-3)9-15-12(2)23-24(20(15)25)14-6-7-16(21)17(22)11-14/h5-11H,4H2,1-3H3/b15-9-
InChIKeySPBWZEIULKGNCK-DHDCSXOGSA-N
XLogP5.21
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.28
LogP ≤ 55.21
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-2-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one (CID 1219201) is (4Z)-2-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-2-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-2-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one is CCOc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc1OC.
What is the InChIKey of (4Z)-2-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is SPBWZEIULKGNCK-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3/c1-4-27-18-8-5-13(10-19(18)26-3)9-15-12(2)23-24(20(15)25)14-6-7-16(21)17(22)11-14/h5-11H,4H2,1-3H3/b15-9-.
What are the key properties of (4Z)-2-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one?
(4Z)-2-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 405.28 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 1219201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).