(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one

C22H25N3O — CID 690207

IUPAC(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
SMILESCCN(CC)c1ccc(/C=C2/C(=O)N(c3ccc(C)cc3)N=C2C)cc1
InChIInChI=1S/C22H25N3O/c1-5-24(6-2)19-13-9-18(10-14-19)15-21-17(4)23-25(22(21)26)20-11-7-16(3)8-12-20/h7-15H,5-6H2,1-4H3/b21-15+
InChIKeyWWNIPGDEZQWGPA-RCCKNPSSSA-N
MW347.46 g/mol
LogP4.65
Rot. Bonds5

About (4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one

(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one (PubChem CID 690207) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is (4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
PubChem CID690207
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
SMILESCCN(CC)c1ccc(/C=C2/C(=O)N(c3ccc(C)cc3)N=C2C)cc1
InChIInChI=1S/C22H25N3O/c1-5-24(6-2)19-13-9-18(10-14-19)15-21-17(4)23-25(22(21)26)20-11-7-16(3)8-12-20/h7-15H,5-6H2,1-4H3/b21-15+
InChIKeyWWNIPGDEZQWGPA-RCCKNPSSSA-N
XLogP4.65
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
The IUPAC name of (4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one (CID 690207) is (4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one.
What is the SMILES notation for (4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
The canonical SMILES for (4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one is CCN(CC)c1ccc(/C=C2/C(=O)N(c3ccc(C)cc3)N=C2C)cc1.
What is the InChIKey of (4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
The InChIKey is WWNIPGDEZQWGPA-RCCKNPSSSA-N. The full InChI is InChI=1S/C22H25N3O/c1-5-24(6-2)19-13-9-18(10-14-19)15-21-17(4)23-25(22(21)26)20-11-7-16(3)8-12-20/h7-15H,5-6H2,1-4H3/b21-15+.
What are the key properties of (4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one has a molecular weight of 347.46 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one is sourced from PubChem (CID 690207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).