(4E)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one

C20H19Cl2N3O — CID 21214099

IUPAC(4E)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one
SMILESCCN(C)c1ccc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc1
InChIInChI=1S/C20H19Cl2N3O/c1-4-24(3)15-7-5-14(6-8-15)11-17-13(2)23-25(20(17)26)16-9-10-18(21)19(22)12-16/h5-12H,4H2,1-3H3/b17-11+
InChIKeyXLJVTHHTHYOJEP-GZTJUZNOSA-N
MW388.30 g/mol
LogP5.26
Rot. Bonds4

About (4E)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one

(4E)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one (PubChem CID 21214099) has the molecular formula C20H19Cl2N3O and a molecular weight of 388.30 g/mol. Its IUPAC name is (4E)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one
PubChem CID21214099
Molecular FormulaC20H19Cl2N3O
Molecular Weight388.30 g/mol
Exact Mass387.09
IUPAC Name(4E)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one
SMILESCCN(C)c1ccc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc1
InChIInChI=1S/C20H19Cl2N3O/c1-4-24(3)15-7-5-14(6-8-15)11-17-13(2)23-25(20(17)26)16-9-10-18(21)19(22)12-16/h5-12H,4H2,1-3H3/b17-11+
InChIKeyXLJVTHHTHYOJEP-GZTJUZNOSA-N
XLogP5.26
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.30
LogP ≤ 55.26
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)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one (CID 21214099) is (4E)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one is CCN(C)c1ccc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc1.
What is the InChIKey of (4E)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one?
The InChIKey is XLJVTHHTHYOJEP-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H19Cl2N3O/c1-4-24(3)15-7-5-14(6-8-15)11-17-13(2)23-25(20(17)26)16-9-10-18(21)19(22)12-16/h5-12H,4H2,1-3H3/b17-11+.
What are the key properties of (4E)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one?
(4E)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one has a molecular weight of 388.30 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 21214099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).