(4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one

C23H25N3O2 — CID 5336521

IUPAC(4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H25N3O2/c1-16-4-7-21(14-17(16)2)26-23(27)22(18(3)24-26)15-19-5-8-20(9-6-19)25-10-12-28-13-11-25/h4-9,14-15H,10-13H2,1-3H3/b22-15+
InChIKeyZKPGVTPKXNCDGO-PXLXIMEGSA-N
MW375.47 g/mol
LogP3.95
Rot. Bonds3

About (4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one

(4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one (PubChem CID 5336521) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one
PubChem CID5336521
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name(4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H25N3O2/c1-16-4-7-21(14-17(16)2)26-23(27)22(18(3)24-26)15-19-5-8-20(9-6-19)25-10-12-28-13-11-25/h4-9,14-15H,10-13H2,1-3H3/b22-15+
InChIKeyZKPGVTPKXNCDGO-PXLXIMEGSA-N
XLogP3.95
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one?
The IUPAC name of (4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one (CID 5336521) is (4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one?
The canonical SMILES for (4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one is CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1.
What is the InChIKey of (4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one?
The InChIKey is ZKPGVTPKXNCDGO-PXLXIMEGSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-16-4-7-21(14-17(16)2)26-23(27)22(18(3)24-26)15-19-5-8-20(9-6-19)25-10-12-28-13-11-25/h4-9,14-15H,10-13H2,1-3H3/b22-15+.
What are the key properties of (4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one?
(4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one has a molecular weight of 375.47 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 5336521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).