5-ethynyl-2-pyrrolidin-2-yl-1H-imidazole

C9H11N3 — CID 91164756

IUPAC5-ethynyl-2-pyrrolidin-2-yl-1H-imidazole
SMILESC#Cc1cnc(C2CCCN2)[nH]1
InChIInChI=1S/C9H11N3/c1-2-7-6-11-9(12-7)8-4-3-5-10-8/h1,6,8,10H,3-5H2,(H,11,12)
InChIKeyVUJBHHPXOCLKQJ-UHFFFAOYSA-N
MW161.21 g/mol
LogP0.82
Rot. Bonds1

About 5-ethynyl-2-pyrrolidin-2-yl-1H-imidazole

5-ethynyl-2-pyrrolidin-2-yl-1H-imidazole (PubChem CID 91164756) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 5-ethynyl-2-pyrrolidin-2-yl-1H-imidazole.

Molecular Properties

Compound Name5-ethynyl-2-pyrrolidin-2-yl-1H-imidazole
PubChem CID91164756
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name5-ethynyl-2-pyrrolidin-2-yl-1H-imidazole
SMILESC#Cc1cnc(C2CCCN2)[nH]1
InChIInChI=1S/C9H11N3/c1-2-7-6-11-9(12-7)8-4-3-5-10-8/h1,6,8,10H,3-5H2,(H,11,12)
InChIKeyVUJBHHPXOCLKQJ-UHFFFAOYSA-N
XLogP0.82
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-2-[(2R)-pyrrolidin-2-yl]-1H-imidazole
CID 93255768
2-[(2R)-pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazole;dihydrochloride
CID 167720492
5-tert-butyl-2-pyrrolidin-2-yl-1H-imidazole
CID 43650696
2-[(2S)-pyrrolidin-2-yl]-5-[2-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]ethynyl]-1H-imidazole
CID 90137465
4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)benzonitrile
CID 43650678
5-(2-chlorophenyl)-2-[(2R)-pyrrolidin-2-yl]-1H-imidazole
CID 93255754
5-(4-iodophenyl)-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
CID 124681351
(1S,3S,5S)-3-(5-ethynyl-1H-imidazol-2-yl)-6,6-dimethyl-2-azabicyclo[3.1.0]hexane
CID 157384473
2-(5-tert-butyl-1H-imidazol-2-yl)azepane
CID 64570176
2-pyrrolidin-2-yl-5-[4-[4-(5-pyrrolidin-2-yl-1H-imidazol-2-yl)phenyl]phenyl]-1H-imidazole
CID 91301281
5-(3-chloro-2-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
CID 138691138
2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridine
CID 24950799

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-pyrrolidin-2-yl-1H-imidazole?
The IUPAC name of 5-ethynyl-2-pyrrolidin-2-yl-1H-imidazole (CID 91164756) is 5-ethynyl-2-pyrrolidin-2-yl-1H-imidazole.
What is the SMILES notation for 5-ethynyl-2-pyrrolidin-2-yl-1H-imidazole?
The canonical SMILES for 5-ethynyl-2-pyrrolidin-2-yl-1H-imidazole is C#Cc1cnc(C2CCCN2)[nH]1.
What is the InChIKey of 5-ethynyl-2-pyrrolidin-2-yl-1H-imidazole?
The InChIKey is VUJBHHPXOCLKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-2-7-6-11-9(12-7)8-4-3-5-10-8/h1,6,8,10H,3-5H2,(H,11,12).
What are the key properties of 5-ethynyl-2-pyrrolidin-2-yl-1H-imidazole?
5-ethynyl-2-pyrrolidin-2-yl-1H-imidazole has a molecular weight of 161.21 g/mol, XLogP of 0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-pyrrolidin-2-yl-1H-imidazole is sourced from PubChem (CID 91164756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).