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

C19H17Cl2N3O — CID 5286212

IUPAC(4E)-2-(3,4-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C19H17Cl2N3O/c1-12-16(10-13-4-6-14(7-5-13)23(2)3)19(25)24(22-12)15-8-9-17(20)18(21)11-15/h4-11H,1-3H3/b16-10+
InChIKeyNUTLMJLASDJYQK-MHWRWJLKSA-N
MW374.27 g/mol
LogP4.87
Rot. Bonds3

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

(4E)-2-(3,4-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one (PubChem CID 5286212) has the molecular formula C19H17Cl2N3O and a molecular weight of 374.27 g/mol. Its IUPAC name is (4E)-2-(3,4-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(3,4-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
PubChem CID5286212
Molecular FormulaC19H17Cl2N3O
Molecular Weight374.27 g/mol
Exact Mass373.07
IUPAC Name(4E)-2-(3,4-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C19H17Cl2N3O/c1-12-16(10-13-4-6-14(7-5-13)23(2)3)19(25)24(22-12)15-8-9-17(20)18(21)11-15/h4-11H,1-3H3/b16-10+
InChIKeyNUTLMJLASDJYQK-MHWRWJLKSA-N
XLogP4.87
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 54.87
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-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-(3,4-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one (CID 5286212) is (4E)-2-(3,4-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-(3,4-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-(3,4-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one is CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(N(C)C)cc1.
What is the InChIKey of (4E)-2-(3,4-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one?
The InChIKey is NUTLMJLASDJYQK-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H17Cl2N3O/c1-12-16(10-13-4-6-14(7-5-13)23(2)3)19(25)24(22-12)15-8-9-17(20)18(21)11-15/h4-11H,1-3H3/b16-10+.
What are the key properties of (4E)-2-(3,4-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one?
(4E)-2-(3,4-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one has a molecular weight of 374.27 g/mol, XLogP of 4.87, 3 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-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 5286212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).