(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C19H18N2O — CID 692965

IUPAC(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1
InChIInChI=1S/C19H18N2O/c1-3-15-9-11-16(12-10-15)13-18-14(2)20-21(19(18)22)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3/b18-13+
InChIKeyVQYAVAQDGYEXQL-QGOAFFKASA-N
MW290.37 g/mol
LogP4.06
Rot. Bonds3

About (4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 692965) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is (4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID692965
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1
InChIInChI=1S/C19H18N2O/c1-3-15-9-11-16(12-10-15)13-18-14(2)20-21(19(18)22)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3/b18-13+
InChIKeyVQYAVAQDGYEXQL-QGOAFFKASA-N
XLogP4.06
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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)-2-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-5-methylpyrazol-3-one
CID 21214116
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
(4E)-5-methyl-2-phenyl-4-[(4-propoxyphenyl)methylidene]pyrazol-3-one
CID 19576301
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
(4Z)-4-benzylidene-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6116222
(4E)-4-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 126004738
(4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 5430044
4-benzylidene-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 171480666
(4E)-2-(4-ethylphenyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
CID 6538028
(4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one
CID 94831467
[4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate
CID 98063760

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 692965) is (4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CCc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1.
What is the InChIKey of (4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is VQYAVAQDGYEXQL-QGOAFFKASA-N. The full InChI is InChI=1S/C19H18N2O/c1-3-15-9-11-16(12-10-15)13-18-14(2)20-21(19(18)22)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3/b18-13+.
What are the key properties of (4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 290.37 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 692965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).