3-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]propanenitrile

C16H18N4O — CID 2133547

IUPAC3-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]propanenitrile
SMILESC=c1[nH]n(CCC#N)c(=O)/c1=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C16H18N4O/c1-12-15(16(21)20(18-12)10-4-9-17)11-13-5-7-14(8-6-13)19(2)3/h5-8,11,18H,1,4,10H2,2-3H3/b15-11+
InChIKeyFNIFJIBYGQVAAE-RVDMUPIBSA-N
MW282.35 g/mol
LogP0.40
Rot. Bonds4

About 3-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]propanenitrile

3-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]propanenitrile (PubChem CID 2133547) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]propanenitrile
PubChem CID2133547
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name3-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]propanenitrile
SMILESC=c1[nH]n(CCC#N)c(=O)/c1=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C16H18N4O/c1-12-15(16(21)20(18-12)10-4-9-17)11-13-5-7-14(8-6-13)19(2)3/h5-8,11,18H,1,4,10H2,2-3H3/b15-11+
InChIKeyFNIFJIBYGQVAAE-RVDMUPIBSA-N
XLogP0.40
TPSA64.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]propanenitrile?
The IUPAC name of 3-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]propanenitrile (CID 2133547) is 3-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]propanenitrile is C=c1[nH]n(CCC#N)c(=O)/c1=C/c1ccc(N(C)C)cc1.
What is the InChIKey of 3-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]propanenitrile?
The InChIKey is FNIFJIBYGQVAAE-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H18N4O/c1-12-15(16(21)20(18-12)10-4-9-17)11-13-5-7-14(8-6-13)19(2)3/h5-8,11,18H,1,4,10H2,2-3H3/b15-11+.
What are the key properties of 3-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]propanenitrile?
3-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]propanenitrile has a molecular weight of 282.35 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]propanenitrile is sourced from PubChem (CID 2133547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).