(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C19H18N2O3 — CID 5386459

IUPAC(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC
InChIInChI=1S/C19H18N2O3/c1-13-16(11-14-9-10-17(23-2)18(12-14)24-3)19(22)21(20-13)15-7-5-4-6-8-15/h4-12H,1-3H3/b16-11+
InChIKeyPEDXHPZSFZQYMI-LFIBNONCSA-N
MW322.36 g/mol
LogP3.51
Rot. Bonds4

About (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 5386459) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID5386459
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC
InChIInChI=1S/C19H18N2O3/c1-13-16(11-14-9-10-17(23-2)18(12-14)24-3)19(22)21(20-13)15-7-5-4-6-8-15/h4-12H,1-3H3/b16-11+
InChIKeyPEDXHPZSFZQYMI-LFIBNONCSA-N
XLogP3.51
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.51
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 (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 5386459) is (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is COc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC.
What is the InChIKey of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is PEDXHPZSFZQYMI-LFIBNONCSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-13-16(11-14-9-10-17(23-2)18(12-14)24-3)19(22)21(20-13)15-7-5-4-6-8-15/h4-12H,1-3H3/b16-11+.
What are the key properties of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 322.36 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 5386459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).