5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one

C20H18N2O2 — CID 2869483

IUPAC5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one
SMILESC=CCOc1ccccc1C=C1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C20H18N2O2/c1-3-13-24-19-12-8-7-9-16(19)14-18-15(2)21-22(20(18)23)17-10-5-4-6-11-17/h3-12,14H,1,13H2,2H3
InChIKeyJBWXUBILWQQJDW-UHFFFAOYSA-N
MW318.38 g/mol
LogP4.06
Rot. Bonds5

About 5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one

5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one (PubChem CID 2869483) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one
PubChem CID2869483
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one
SMILESC=CCOc1ccccc1C=C1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C20H18N2O2/c1-3-13-24-19-12-8-7-9-16(19)14-18-15(2)21-22(20(18)23)17-10-5-4-6-11-17/h3-12,14H,1,13H2,2H3
InChIKeyJBWXUBILWQQJDW-UHFFFAOYSA-N
XLogP4.06
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-5-methyl-2-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 44665480
4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4289799
(4E)-4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 126048325
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1333920
(4E)-5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
CID 6537378
5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
CID 695161
4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132897067
2-(3,4-dimethylphenyl)-5-methyl-4-[(2-propoxyphenyl)methylidene]pyrazol-3-one
CID 2913592
(4Z)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 6183110
4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 3118157
(4E)-4-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 126074838
1-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5096115

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one?
The IUPAC name of 5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one (CID 2869483) is 5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one?
The canonical SMILES for 5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one is C=CCOc1ccccc1C=C1C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of 5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one?
The InChIKey is JBWXUBILWQQJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-3-13-24-19-12-8-7-9-16(19)14-18-15(2)21-22(20(18)23)17-10-5-4-6-11-17/h3-12,14H,1,13H2,2H3.
What are the key properties of 5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one?
5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one has a molecular weight of 318.38 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 2869483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).