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

C22H22N2O3 — CID 3118157

IUPAC4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
SMILESC=CCOc1ccc(C=C2C(=O)N(c3ccc(C)cc3)N=C2C)cc1OC
InChIInChI=1S/C22H22N2O3/c1-5-12-27-20-11-8-17(14-21(20)26-4)13-19-16(3)23-24(22(19)25)18-9-6-15(2)7-10-18/h5-11,13-14H,1,12H2,2-4H3
InChIKeyCEIQEBQHGTWLAC-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.37
Rot. Bonds6

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

4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one (PubChem CID 3118157) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one.

Molecular Properties

Compound Name4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
PubChem CID3118157
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
SMILESC=CCOc1ccc(C=C2C(=O)N(c3ccc(C)cc3)N=C2C)cc1OC
InChIInChI=1S/C22H22N2O3/c1-5-12-27-20-11-8-17(14-21(20)26-4)13-19-16(3)23-24(22(19)25)18-9-6-15(2)7-10-18/h5-11,13-14H,1,12H2,2-4H3
InChIKeyCEIQEBQHGTWLAC-UHFFFAOYSA-N
XLogP4.37
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.37
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 6183110
(4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 44807683
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
2-(4-bromophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1333642
[2-methoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] propanoate
CID 5454327
4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1007610
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1068746
(4E)-2-(4-chlorophenyl)-4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-5-methylpyrazol-3-one
CID 21214181
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 903796
2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 3118152
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 2829385
4-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7303759

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
The IUPAC name of 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one (CID 3118157) is 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one.
What is the SMILES notation for 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
The canonical SMILES for 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one is C=CCOc1ccc(C=C2C(=O)N(c3ccc(C)cc3)N=C2C)cc1OC.
What is the InChIKey of 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
The InChIKey is CEIQEBQHGTWLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-5-12-27-20-11-8-17(14-21(20)26-4)13-19-16(3)23-24(22(19)25)18-9-6-15(2)7-10-18/h5-11,13-14H,1,12H2,2-4H3.
What are the key properties of 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one has a molecular weight of 362.43 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one is sourced from PubChem (CID 3118157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).