(5S,7S)-7-fluoro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C16H15F4N5 — CID 167297393

IUPAC(5S,7S)-7-fluoro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C/C=C\C=C(/C)[C@@H]1C[C@H](F)c2nc(-n3ccc(C(F)(F)F)n3)nn21
InChIInChI=1S/C16H15F4N5/c1-3-4-5-6-10(2)12-9-11(17)14-21-15(23-25(12)14)24-8-7-13(22-24)16(18,19)20/h3-8,11-12H,1,9H2,2H3/b5-4-,10-6+/t11-,12-/m0/s1
InChIKeyJFEBFLQSRPLNLN-IGCANNTPSA-N
MW353.32 g/mol
LogP4.13
Rot. Bonds4

About (5S,7S)-7-fluoro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5S,7S)-7-fluoro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 167297393) has the molecular formula C16H15F4N5 and a molecular weight of 353.32 g/mol. Its IUPAC name is (5S,7S)-7-fluoro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-7-fluoro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID167297393
Molecular FormulaC16H15F4N5
Molecular Weight353.32 g/mol
Exact Mass353.13
IUPAC Name(5S,7S)-7-fluoro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C/C=C\C=C(/C)[C@@H]1C[C@H](F)c2nc(-n3ccc(C(F)(F)F)n3)nn21
InChIInChI=1S/C16H15F4N5/c1-3-4-5-6-10(2)12-9-11(17)14-21-15(23-25(12)14)24-8-7-13(22-24)16(18,19)20/h3-8,11-12H,1,9H2,2H3/b5-4-,10-6+/t11-,12-/m0/s1
InChIKeyJFEBFLQSRPLNLN-IGCANNTPSA-N
XLogP4.13
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-fluoro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-7-fluoro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 167297393) is (5S,7S)-7-fluoro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-7-fluoro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-7-fluoro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is C=C/C=C\C=C(/C)[C@@H]1C[C@H](F)c2nc(-n3ccc(C(F)(F)F)n3)nn21.
What is the InChIKey of (5S,7S)-7-fluoro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is JFEBFLQSRPLNLN-IGCANNTPSA-N. The full InChI is InChI=1S/C16H15F4N5/c1-3-4-5-6-10(2)12-9-11(17)14-21-15(23-25(12)14)24-8-7-13(22-24)16(18,19)20/h3-8,11-12H,1,9H2,2H3/b5-4-,10-6+/t11-,12-/m0/s1.
What are the key properties of (5S,7S)-7-fluoro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-7-fluoro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 353.32 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-fluoro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 167297393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).