4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one

C23H27N3O2 — CID 3118158

IUPAC4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
SMILESCCN(CC)c1ccc(C=C2C(=O)N(c3ccc(C)c(C)c3)N=C2C)c(O)c1
InChIInChI=1S/C23H27N3O2/c1-6-25(7-2)19-11-9-18(22(27)14-19)13-21-17(5)24-26(23(21)28)20-10-8-15(3)16(4)12-20/h8-14,27H,6-7H2,1-5H3
InChIKeyPPFGYHUZUPDCPB-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.66
Rot. Bonds5

About 4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one

4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one (PubChem CID 3118158) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one.

Molecular Properties

Compound Name4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
PubChem CID3118158
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
SMILESCCN(CC)c1ccc(C=C2C(=O)N(c3ccc(C)c(C)c3)N=C2C)c(O)c1
InChIInChI=1S/C23H27N3O2/c1-6-25(7-2)19-11-9-18(22(27)14-19)13-21-17(5)24-26(23(21)28)20-10-8-15(3)16(4)12-20/h8-14,27H,6-7H2,1-5H3
InChIKeyPPFGYHUZUPDCPB-UHFFFAOYSA-N
XLogP4.66
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 171634211
4-[(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 171634219
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 6023463
(4E)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 6485116
2-(3,4-dimethylphenyl)-5-methyl-4-[(2-propoxyphenyl)methylidene]pyrazol-3-one
CID 2913592
2-chloro-5-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7123048
(4Z)-2-(3,4-dichlorophenyl)-4-[(2-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135832985
2-(3,4-dimethylphenyl)-4-[[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one
CID 71820373
(4E)-2-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1122057
(4Z)-2-(3-bromophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135699628
5-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135537510
1-(4-bromophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 2851531

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one?
The IUPAC name of 4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one (CID 3118158) is 4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one.
What is the SMILES notation for 4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one?
The canonical SMILES for 4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one is CCN(CC)c1ccc(C=C2C(=O)N(c3ccc(C)c(C)c3)N=C2C)c(O)c1.
What is the InChIKey of 4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one?
The InChIKey is PPFGYHUZUPDCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-6-25(7-2)19-11-9-18(22(27)14-19)13-21-17(5)24-26(23(21)28)20-10-8-15(3)16(4)12-20/h8-14,27H,6-7H2,1-5H3.
What are the key properties of 4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one?
4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one has a molecular weight of 377.49 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one is sourced from PubChem (CID 3118158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).