(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C20H20N2O3 — CID 692306

IUPAC(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCOc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1OC
InChIInChI=1S/C20H20N2O3/c1-4-25-18-11-10-15(13-19(18)24-3)12-17-14(2)21-22(20(17)23)16-8-6-5-7-9-16/h5-13H,4H2,1-3H3/b17-12-
InChIKeyVHCCFCNOELPFCN-ATVHPVEESA-N
MW336.39 g/mol
LogP3.90
Rot. Bonds5

About (4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 692306) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID692306
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCOc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1OC
InChIInChI=1S/C20H20N2O3/c1-4-25-18-11-10-15(13-19(18)24-3)12-17-14(2)21-22(20(17)23)16-8-6-5-7-9-16/h5-13H,4H2,1-3H3/b17-12-
InChIKeyVHCCFCNOELPFCN-ATVHPVEESA-N
XLogP3.90
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.90
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)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 692306) is (4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CCOc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1OC.
What is the InChIKey of (4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is VHCCFCNOELPFCN-ATVHPVEESA-N. The full InChI is InChI=1S/C20H20N2O3/c1-4-25-18-11-10-15(13-19(18)24-3)12-17-14(2)21-22(20(17)23)16-8-6-5-7-9-16/h5-13H,4H2,1-3H3/b17-12-.
What are the key properties of (4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 336.39 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 692306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).