2-cyclopropyl-2-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethenone

C16H13F4N3O — CID 142514989

IUPAC2-cyclopropyl-2-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethenone
SMILESO=C=C(c1nc2n(n1)[C@H](C1C(F)=C(F)C=CC1F)C[C@@H]2F)C1CC1
InChIInChI=1S/C16H13F4N3O/c17-9-3-4-10(18)14(20)13(9)12-5-11(19)16-21-15(22-23(12)16)8(6-24)7-1-2-7/h3-4,7,9,11-13H,1-2,5H2/t9?,11-,12-,13?/m0/s1
InChIKeyJGJXKZATCDNUKR-FHQIDYJMSA-N
MW339.29 g/mol
LogP3.53
Rot. Bonds3

About 2-cyclopropyl-2-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethenone

2-cyclopropyl-2-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethenone (PubChem CID 142514989) has the molecular formula C16H13F4N3O and a molecular weight of 339.29 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethenone.

Molecular Properties

Compound Name2-cyclopropyl-2-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethenone
PubChem CID142514989
Molecular FormulaC16H13F4N3O
Molecular Weight339.29 g/mol
Exact Mass339.10
IUPAC Name2-cyclopropyl-2-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethenone
SMILESO=C=C(c1nc2n(n1)[C@H](C1C(F)=C(F)C=CC1F)C[C@@H]2F)C1CC1
InChIInChI=1S/C16H13F4N3O/c17-9-3-4-10(18)14(20)13(9)12-5-11(19)16-21-15(22-23(12)16)8(6-24)7-1-2-7/h3-4,7,9,11-13H,1-2,5H2/t9?,11-,12-,13?/m0/s1
InChIKeyJGJXKZATCDNUKR-FHQIDYJMSA-N
XLogP3.53
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-cyclopropyl-2-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethenone with MolForge

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Related Compounds

[(5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-fluorocyclopropyl)methanone
CID 137412421
cyclopropyl-[(5S,7S)-7-fluoro-5-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137412434
cyclopropyl-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137412447
(5S,7S)-2-(1-cyclopropylethenyl)-7-fluoro-5-(4-fluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 137412513
1-[(5R,6S)-5-cyclohexa-2,4-dien-1-yl-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one
CID 137412574
[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
CID 137412632
[(1R)-2,2-difluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137412668
cyclopropyl-[(5S,7S)-5-(2,6-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 138515762
(1-ethylcyclopropyl)-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 138515812
cyclopropyl-[(5S)-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 138515831
[(5S)-7,7-difluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone
CID 138515846
[(1R,2S)-2-fluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 138515926

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethenone?
The IUPAC name of 2-cyclopropyl-2-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethenone (CID 142514989) is 2-cyclopropyl-2-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethenone.
What is the SMILES notation for 2-cyclopropyl-2-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethenone?
The canonical SMILES for 2-cyclopropyl-2-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethenone is O=C=C(c1nc2n(n1)[C@H](C1C(F)=C(F)C=CC1F)C[C@@H]2F)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethenone?
The InChIKey is JGJXKZATCDNUKR-FHQIDYJMSA-N. The full InChI is InChI=1S/C16H13F4N3O/c17-9-3-4-10(18)14(20)13(9)12-5-11(19)16-21-15(22-23(12)16)8(6-24)7-1-2-7/h3-4,7,9,11-13H,1-2,5H2/t9?,11-,12-,13?/m0/s1.
What are the key properties of 2-cyclopropyl-2-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethenone?
2-cyclopropyl-2-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethenone has a molecular weight of 339.29 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethenone is sourced from PubChem (CID 142514989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).