5-[(3E)-penta-1,3-dien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole

C12H17N3 — CID 123568783

IUPAC5-[(3E)-penta-1,3-dien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole
SMILESC=C/C(=C\C)c1cnc(C2CCCN2)[nH]1
InChIInChI=1S/C12H17N3/c1-3-9(4-2)11-8-14-12(15-11)10-6-5-7-13-10/h3-4,8,10,13H,1,5-7H2,2H3,(H,14,15)/b9-4+
InChIKeyUNPQRDKLUMIKIQ-RUDMXATFSA-N
MW203.29 g/mol
LogP2.42
Rot. Bonds3

About 5-[(3E)-penta-1,3-dien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole

5-[(3E)-penta-1,3-dien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole (PubChem CID 123568783) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 5-[(3E)-penta-1,3-dien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole.

Molecular Properties

Compound Name5-[(3E)-penta-1,3-dien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole
PubChem CID123568783
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name5-[(3E)-penta-1,3-dien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole
SMILESC=C/C(=C\C)c1cnc(C2CCCN2)[nH]1
InChIInChI=1S/C12H17N3/c1-3-9(4-2)11-8-14-12(15-11)10-6-5-7-13-10/h3-4,8,10,13H,1,5-7H2,2H3,(H,14,15)/b9-4+
InChIKeyUNPQRDKLUMIKIQ-RUDMXATFSA-N
XLogP2.42
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-penta-1,3-dien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole?
The IUPAC name of 5-[(3E)-penta-1,3-dien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole (CID 123568783) is 5-[(3E)-penta-1,3-dien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole.
What is the SMILES notation for 5-[(3E)-penta-1,3-dien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole?
The canonical SMILES for 5-[(3E)-penta-1,3-dien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole is C=C/C(=C\C)c1cnc(C2CCCN2)[nH]1.
What is the InChIKey of 5-[(3E)-penta-1,3-dien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole?
The InChIKey is UNPQRDKLUMIKIQ-RUDMXATFSA-N. The full InChI is InChI=1S/C12H17N3/c1-3-9(4-2)11-8-14-12(15-11)10-6-5-7-13-10/h3-4,8,10,13H,1,5-7H2,2H3,(H,14,15)/b9-4+.
What are the key properties of 5-[(3E)-penta-1,3-dien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole?
5-[(3E)-penta-1,3-dien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole has a molecular weight of 203.29 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-penta-1,3-dien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole is sourced from PubChem (CID 123568783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).