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

C17H19F4N5 — CID 167297394

IUPAC7-fluoro-5-[(3E,5Z)-octa-3,5-dien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCC/C=C\C=C(/CC)C1CC(F)c2nc(-n3ccc(C(F)(F)F)n3)nn21
InChIInChI=1S/C17H19F4N5/c1-3-5-6-7-11(4-2)13-10-12(18)15-22-16(24-26(13)15)25-9-8-14(23-25)17(19,20)21/h5-9,12-13H,3-4,10H2,1-2H3/b6-5-,11-7+
InChIKeySCRIVFSZWPCBQS-GNLLZQBYSA-N
MW369.37 g/mol
LogP4.74
Rot. Bonds5

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

7-fluoro-5-[(3E,5Z)-octa-3,5-dien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 167297394) has the molecular formula C17H19F4N5 and a molecular weight of 369.37 g/mol. Its IUPAC name is 7-fluoro-5-[(3E,5Z)-octa-3,5-dien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name7-fluoro-5-[(3E,5Z)-octa-3,5-dien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID167297394
Molecular FormulaC17H19F4N5
Molecular Weight369.37 g/mol
Exact Mass369.16
IUPAC Name7-fluoro-5-[(3E,5Z)-octa-3,5-dien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCC/C=C\C=C(/CC)C1CC(F)c2nc(-n3ccc(C(F)(F)F)n3)nn21
InChIInChI=1S/C17H19F4N5/c1-3-5-6-7-11(4-2)13-10-12(18)15-22-16(24-26(13)15)25-9-8-14(23-25)17(19,20)21/h5-9,12-13H,3-4,10H2,1-2H3/b6-5-,11-7+
InChIKeySCRIVFSZWPCBQS-GNLLZQBYSA-N
XLogP4.74
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 54.74
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 7-fluoro-5-[(3E,5Z)-octa-3,5-dien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 7-fluoro-5-[(3E,5Z)-octa-3,5-dien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 167297394) is 7-fluoro-5-[(3E,5Z)-octa-3,5-dien-3-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 7-fluoro-5-[(3E,5Z)-octa-3,5-dien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 7-fluoro-5-[(3E,5Z)-octa-3,5-dien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is CC/C=C\C=C(/CC)C1CC(F)c2nc(-n3ccc(C(F)(F)F)n3)nn21.
What is the InChIKey of 7-fluoro-5-[(3E,5Z)-octa-3,5-dien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is SCRIVFSZWPCBQS-GNLLZQBYSA-N. The full InChI is InChI=1S/C17H19F4N5/c1-3-5-6-7-11(4-2)13-10-12(18)15-22-16(24-26(13)15)25-9-8-14(23-25)17(19,20)21/h5-9,12-13H,3-4,10H2,1-2H3/b6-5-,11-7+.
What are the key properties of 7-fluoro-5-[(3E,5Z)-octa-3,5-dien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
7-fluoro-5-[(3E,5Z)-octa-3,5-dien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 369.37 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-[(3E,5Z)-octa-3,5-dien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 167297394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).