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

C19H18N2O — CID 913688

IUPAC(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1ccc(C)cc1
InChIInChI=1S/C19H18N2O/c1-13-4-8-16(9-5-13)12-18-15(3)20-21(19(18)22)17-10-6-14(2)7-11-17/h4-12H,1-3H3/b18-12+
InChIKeyPMOGVLJJRLLTLS-LDADJPATSA-N
MW290.37 g/mol
LogP4.11
Rot. Bonds2

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

(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one (PubChem CID 913688) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is (4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
PubChem CID913688
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1ccc(C)cc1
InChIInChI=1S/C19H18N2O/c1-13-4-8-16(9-5-13)12-18-15(3)20-21(19(18)22)17-10-6-14(2)7-11-17/h4-12H,1-3H3/b18-12+
InChIKeyPMOGVLJJRLLTLS-LDADJPATSA-N
XLogP4.11
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 54.11
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

(4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 1332271
4-[(3,4-dihydroxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 4117850
(4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 21214076
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
2-(4-bromophenyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1105572
(4Z)-4-benzylidene-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6116222
(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)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 3621886
2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
CID 4550922
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363

Frequently Asked Questions

What is the IUPAC name of (4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one?
The IUPAC name of (4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one (CID 913688) is (4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one?
The canonical SMILES for (4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one is CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1ccc(C)cc1.
What is the InChIKey of (4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one?
The InChIKey is PMOGVLJJRLLTLS-LDADJPATSA-N. The full InChI is InChI=1S/C19H18N2O/c1-13-4-8-16(9-5-13)12-18-15(3)20-21(19(18)22)17-10-6-14(2)7-11-17/h4-12H,1-3H3/b18-12+.
What are the key properties of (4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one?
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one has a molecular weight of 290.37 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 913688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).