[3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]-pyrrolidin-1-ylmethanone

C15H16ClN5O — CID 134790372

IUPAC[3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCc2nnc(-c3ccc(Cl)nc3)n21)N1CCCC1
InChIInChI=1S/C15H16ClN5O/c16-12-5-3-10(9-17-12)14-19-18-13-6-4-11(21(13)14)15(22)20-7-1-2-8-20/h3,5,9,11H,1-2,4,6-8H2
InChIKeyWZBDUDUVOGGWFY-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.10
Rot. Bonds2

About [3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]-pyrrolidin-1-ylmethanone

[3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 134790372) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is [3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID134790372
Molecular FormulaC15H16ClN5O
Molecular Weight317.78 g/mol
Exact Mass317.10
IUPAC Name[3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCc2nnc(-c3ccc(Cl)nc3)n21)N1CCCC1
InChIInChI=1S/C15H16ClN5O/c16-12-5-3-10(9-17-12)14-19-18-13-6-4-11(21(13)14)15(22)20-7-1-2-8-20/h3,5,9,11H,1-2,4,6-8H2
InChIKeyWZBDUDUVOGGWFY-UHFFFAOYSA-N
XLogP2.10
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]-pyrrolidin-1-ylmethanone (CID 134790372) is [3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]-pyrrolidin-1-ylmethanone is O=C(C1CCc2nnc(-c3ccc(Cl)nc3)n21)N1CCCC1.
What is the InChIKey of [3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is WZBDUDUVOGGWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O/c16-12-5-3-10(9-17-12)14-19-18-13-6-4-11(21(13)14)15(22)20-7-1-2-8-20/h3,5,9,11H,1-2,4,6-8H2.
What are the key properties of [3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]-pyrrolidin-1-ylmethanone?
[3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 317.78 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-chloro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 134790372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).