(4Z)-2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one

C20H21N3O — CID 5404921

IUPAC(4Z)-2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(Cc2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C20H21N3O/c1-15-19(13-16-9-11-18(12-10-16)22(2)3)20(24)23(21-15)14-17-7-5-4-6-8-17/h4-13H,14H2,1-3H3/b19-13-
InChIKeyTUQIXKOXPUYACG-UYRXBGFRSA-N
MW319.41 g/mol
LogP3.55
Rot. Bonds4

About (4Z)-2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one

(4Z)-2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one (PubChem CID 5404921) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is (4Z)-2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
PubChem CID5404921
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name(4Z)-2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(Cc2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C20H21N3O/c1-15-19(13-16-9-11-18(12-10-16)22(2)3)20(24)23(21-15)14-17-7-5-4-6-8-17/h4-13H,14H2,1-3H3/b19-13-
InChIKeyTUQIXKOXPUYACG-UYRXBGFRSA-N
XLogP3.55
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.55
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 (4Z)-2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one (CID 5404921) is (4Z)-2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one is CC1=NN(Cc2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)cc1.
What is the InChIKey of (4Z)-2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one?
The InChIKey is TUQIXKOXPUYACG-UYRXBGFRSA-N. The full InChI is InChI=1S/C20H21N3O/c1-15-19(13-16-9-11-18(12-10-16)22(2)3)20(24)23(21-15)14-17-7-5-4-6-8-17/h4-13H,14H2,1-3H3/b19-13-.
What are the key properties of (4Z)-2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one?
(4Z)-2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one has a molecular weight of 319.41 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 5404921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).