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

C23H27N3O — CID 171634211

IUPAC(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
SMILESCCN(CC)c1ccc(/C=C2/C(=O)N(c3ccc(C)cc3)N=C2C)c(C)c1
InChIInChI=1S/C23H27N3O/c1-6-25(7-2)21-13-10-19(17(4)14-21)15-22-18(5)24-26(23(22)27)20-11-8-16(3)9-12-20/h8-15H,6-7H2,1-5H3/b22-15+
InChIKeyGFVAPUZCJRHXPE-PXLXIMEGSA-N
MW361.49 g/mol
LogP4.96
Rot. Bonds5

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

(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one (PubChem CID 171634211) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is (4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
PubChem CID171634211
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
SMILESCCN(CC)c1ccc(/C=C2/C(=O)N(c3ccc(C)cc3)N=C2C)c(C)c1
InChIInChI=1S/C23H27N3O/c1-6-25(7-2)21-13-10-19(17(4)14-21)15-22-18(5)24-26(23(22)27)20-11-8-16(3)9-12-20/h8-15H,6-7H2,1-5H3/b22-15+
InChIKeyGFVAPUZCJRHXPE-PXLXIMEGSA-N
XLogP4.96
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.96
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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Related Compounds

4-[(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 171634219
4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 3118158
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
2-chloro-5-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7123048
(4Z)-4-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126038969
2,5-bis[[4-(diethylamino)-2-methylphenyl]methylidene]cyclopentan-1-one
CID 54081484
(4E)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one
CID 21214099
4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 71063455
(4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 1332271
(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 94844047
(4Z)-5-methyl-4-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-phenylpyrazol-3-one
CID 50864498
4-[(3,4-dihydroxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 4117850

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
The IUPAC name of (4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one (CID 171634211) is (4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one.
What is the SMILES notation for (4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
The canonical SMILES for (4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one is CCN(CC)c1ccc(/C=C2/C(=O)N(c3ccc(C)cc3)N=C2C)c(C)c1.
What is the InChIKey of (4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
The InChIKey is GFVAPUZCJRHXPE-PXLXIMEGSA-N. The full InChI is InChI=1S/C23H27N3O/c1-6-25(7-2)21-13-10-19(17(4)14-21)15-22-18(5)24-26(23(22)27)20-11-8-16(3)9-12-20/h8-15H,6-7H2,1-5H3/b22-15+.
What are the key properties of (4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one?
(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one has a molecular weight of 361.49 g/mol, XLogP of 4.96, 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)-2-methylphenyl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one is sourced from PubChem (CID 171634211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).