cyclopropyl-[7-fluoro-5-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

C15H11F4N3O — CID 137409224

IUPACcyclopropyl-[7-fluoro-5-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)C(c1c(F)ccc(F)c1F)CC2F)C1CC1
InChIInChI=1S/C15H11F4N3O/c16-7-3-4-8(17)12(19)11(7)10-5-9(18)15-20-14(21-22(10)15)13(23)6-1-2-6/h3-4,6,9-10H,1-2,5H2
InChIKeyIMYZSYCTMHYNGA-UHFFFAOYSA-N
MW325.27 g/mol
LogP3.29
Rot. Bonds3

About cyclopropyl-[7-fluoro-5-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

cyclopropyl-[7-fluoro-5-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (PubChem CID 137409224) has the molecular formula C15H11F4N3O and a molecular weight of 325.27 g/mol. Its IUPAC name is cyclopropyl-[7-fluoro-5-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[7-fluoro-5-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID137409224
Molecular FormulaC15H11F4N3O
Molecular Weight325.27 g/mol
Exact Mass325.08
IUPAC Namecyclopropyl-[7-fluoro-5-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)C(c1c(F)ccc(F)c1F)CC2F)C1CC1
InChIInChI=1S/C15H11F4N3O/c16-7-3-4-8(17)12(19)11(7)10-5-9(18)15-20-14(21-22(10)15)13(23)6-1-2-6/h3-4,6,9-10H,1-2,5H2
InChIKeyIMYZSYCTMHYNGA-UHFFFAOYSA-N
XLogP3.29
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

cyclopropyl-[(5S,7S)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137408307
cyclobutyl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137408105
cyclopropyl-[(5R,7R)-7-fluoro-5-(5-fluoro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 154984506
cyclopropyl-[(5S,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137412602
cyclopropyl-[(5S,7R)-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone;cyclopropyl-[(5S,7R)-7-hydroxy-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 161323358
cyclopropyl-[7-fluoro-5-(3-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137412535
cyclopropyl-[(5S,7S)-5-(2,3-difluorocyclohexa-2,4-dien-1-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 174185294
(2,2-difluorospiro[2.3]hexan-5-yl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
CID 137412499
(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-[2-(trifluoromethyl)cyclopropyl]methanone
CID 137408328
[(5R,7R)-7-chloro-7-deuterio-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl]-cyclopropylmethanone
CID 138504549
[(5S,7S)-7-chloro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-cyclopropylmethanone
CID 137408553
[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone
CID 162223799

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[7-fluoro-5-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The IUPAC name of cyclopropyl-[7-fluoro-5-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 137409224) is cyclopropyl-[7-fluoro-5-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[7-fluoro-5-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The canonical SMILES for cyclopropyl-[7-fluoro-5-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is O=C(c1nc2n(n1)C(c1c(F)ccc(F)c1F)CC2F)C1CC1.
What is the InChIKey of cyclopropyl-[7-fluoro-5-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The InChIKey is IMYZSYCTMHYNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N3O/c16-7-3-4-8(17)12(19)11(7)10-5-9(18)15-20-14(21-22(10)15)13(23)6-1-2-6/h3-4,6,9-10H,1-2,5H2.
What are the key properties of cyclopropyl-[7-fluoro-5-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
cyclopropyl-[7-fluoro-5-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone has a molecular weight of 325.27 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[7-fluoro-5-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is sourced from PubChem (CID 137409224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).