(4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one

C12H11N3O — CID 136893293

IUPAC(4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one
SMILESO=C1NC(C2CC2)=N/C1=C/c1ccncc1
InChIInChI=1S/C12H11N3O/c16-12-10(7-8-3-5-13-6-4-8)14-11(15-12)9-1-2-9/h3-7,9H,1-2H2,(H,14,15,16)/b10-7+
InChIKeyKWOZBUQJEQIBOP-JXMROGBWSA-N
MW213.24 g/mol
LogP1.36
Rot. Bonds2

About (4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one

(4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one (PubChem CID 136893293) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is (4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one
PubChem CID136893293
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name(4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one
SMILESO=C1NC(C2CC2)=N/C1=C/c1ccncc1
InChIInChI=1S/C12H11N3O/c16-12-10(7-8-3-5-13-6-4-8)14-11(15-12)9-1-2-9/h3-7,9H,1-2H2,(H,14,15,16)/b10-7+
InChIKeyKWOZBUQJEQIBOP-JXMROGBWSA-N
XLogP1.36
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-benzylidene-2-(oxan-4-yl)-1H-imidazol-5-one
CID 136893396
(4E)-4-[(4-tert-butylphenyl)methylidene]-2-cyclopentyl-1H-imidazol-5-one
CID 136894286
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one
CID 136894397
(4Z)-2-cyclopropyl-4-(furan-2-ylmethylidene)-1H-imidazol-5-one
CID 135934938
(4Z)-4-[(2-chlorophenyl)methylidene]-2-cyclopropyl-1H-imidazol-5-one
CID 136893879
(4E)-4-[(3-bromophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one
CID 136894648
(4E)-4-[(3-bromophenyl)methylidene]-2-cyclohexyl-1H-imidazol-5-one
CID 136894603
(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1H-imidazol-5-one
CID 136895344
(4E)-2-cyclobutyl-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one
CID 136893231
(4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 108935933
(4E)-2-cyclohexyl-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894294
(4E)-2-cyclobutyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894594

Frequently Asked Questions

What is the IUPAC name of (4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one?
The IUPAC name of (4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one (CID 136893293) is (4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one is O=C1NC(C2CC2)=N/C1=C/c1ccncc1.
What is the InChIKey of (4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one?
The InChIKey is KWOZBUQJEQIBOP-JXMROGBWSA-N. The full InChI is InChI=1S/C12H11N3O/c16-12-10(7-8-3-5-13-6-4-8)14-11(15-12)9-1-2-9/h3-7,9H,1-2H2,(H,14,15,16)/b10-7+.
What are the key properties of (4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one?
(4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one has a molecular weight of 213.24 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one is sourced from PubChem (CID 136893293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).