4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carbonitrile

C20H17N3O — CID 139958454

IUPAC4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carbonitrile
SMILESCN(C)c1ccc(C=C2C(=O)NC(c3ccccc3)=C2C#N)cc1
InChIInChI=1S/C20H17N3O/c1-23(2)16-10-8-14(9-11-16)12-17-18(13-21)19(22-20(17)24)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,22,24)
InChIKeyUUEFDYRGVCWGRR-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.20
Rot. Bonds3

About 4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carbonitrile

4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carbonitrile (PubChem CID 139958454) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carbonitrile
PubChem CID139958454
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carbonitrile
SMILESCN(C)c1ccc(C=C2C(=O)NC(c3ccccc3)=C2C#N)cc1
InChIInChI=1S/C20H17N3O/c1-23(2)16-10-8-14(9-11-16)12-17-18(13-21)19(22-20(17)24)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,22,24)
InChIKeyUUEFDYRGVCWGRR-UHFFFAOYSA-N
XLogP3.20
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-1-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6991632
(5E,6Z)-5-[[4-(dimethylamino)phenyl]methylidene]-6-hydrazinylidene-1,3-diazinane-2,4-dione
CID 136646629
(6Z)-5-[[4-(dimethylamino)phenyl]methylidene]-6-hydrazinylidene-1,3-diazinane-2,4-dione
CID 135784382
1,3-dibenzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3673653
4-(dimethylamino)benzaldehyde;4-phenylbenzaldehyde
CID 19981020
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6962405
(5Z)-5-[[4-(dibutylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 11371998
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]imidazolidine-2,4-dione
CID 745258
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1345616
(5Z)-1-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1347787
5-[[4-(dimethylamino)phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 890668
1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5009664

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carbonitrile?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carbonitrile (CID 139958454) is 4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carbonitrile is CN(C)c1ccc(C=C2C(=O)NC(c3ccccc3)=C2C#N)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carbonitrile?
The InChIKey is UUEFDYRGVCWGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O/c1-23(2)16-10-8-14(9-11-16)12-17-18(13-21)19(22-20(17)24)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,22,24).
What are the key properties of 4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carbonitrile?
4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carbonitrile has a molecular weight of 315.38 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 139958454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).