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

C20H21N3O — CID 4047190

IUPAC2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylidenepyrazolidin-3-one
SMILESC=c1[nH]n(Cc2ccccc2)c(=O)c1=Cc1ccc(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/h4-13,21H,1,14H2,2-3H3
InChIKeyDPSRHAIZHGLZEL-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.53
Rot. Bonds4

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

2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylidenepyrazolidin-3-one (PubChem CID 4047190) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylidenepyrazolidin-3-one.

Molecular Properties

Compound Name2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylidenepyrazolidin-3-one
PubChem CID4047190
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylidenepyrazolidin-3-one
SMILESC=c1[nH]n(Cc2ccccc2)c(=O)c1=Cc1ccc(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/h4-13,21H,1,14H2,2-3H3
InChIKeyDPSRHAIZHGLZEL-UHFFFAOYSA-N
XLogP1.53
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylidenepyrazolidin-3-one?
The IUPAC name of 2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylidenepyrazolidin-3-one (CID 4047190) is 2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylidenepyrazolidin-3-one.
What is the SMILES notation for 2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylidenepyrazolidin-3-one?
The canonical SMILES for 2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylidenepyrazolidin-3-one is C=c1[nH]n(Cc2ccccc2)c(=O)c1=Cc1ccc(N(C)C)cc1.
What is the InChIKey of 2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylidenepyrazolidin-3-one?
The InChIKey is DPSRHAIZHGLZEL-UHFFFAOYSA-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/h4-13,21H,1,14H2,2-3H3.
What are the key properties of 2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylidenepyrazolidin-3-one?
2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylidenepyrazolidin-3-one has a molecular weight of 319.41 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylidenepyrazolidin-3-one is sourced from PubChem (CID 4047190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).