(5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C15H14FN5O2S — CID 138585901

IUPAC(5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(=O)(Cn1cccn1)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C15H14FN5O2S/c16-12-9-13(11-5-2-1-3-6-11)21-14(12)18-15(19-21)24(22,23)10-20-8-4-7-17-20/h1-8,12-13H,9-10H2/t12-,13-/m0/s1
InChIKeyFQLLXXZEXHFURU-STQMWFEESA-N
MW347.38 g/mol
LogP1.91
Rot. Bonds4

About (5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138585901) has the molecular formula C15H14FN5O2S and a molecular weight of 347.38 g/mol. Its IUPAC name is (5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138585901
Molecular FormulaC15H14FN5O2S
Molecular Weight347.38 g/mol
Exact Mass347.09
IUPAC Name(5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(=O)(Cn1cccn1)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C15H14FN5O2S/c16-12-9-13(11-5-2-1-3-6-11)21-14(12)18-15(19-21)24(22,23)10-20-8-4-7-17-20/h1-8,12-13H,9-10H2/t12-,13-/m0/s1
InChIKeyFQLLXXZEXHFURU-STQMWFEESA-N
XLogP1.91
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

US11072617, Example 152M26
CID 138586136
3-(1-benzylpyrazol-4-yl)-5-methylsulfonyl-1H-1,2,4-triazole
CID 145963622
(5S,7S)-7-fluoro-5-phenyl-2-pyrazol-1-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543192
7-fluoro-5-phenyl-2-pyrazol-1-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543193
(5S,7S)-7-fluoro-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543243
(5S)-7-fluoro-2-(5-methylpyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543252
(5S,7S)-7-fluoro-2-(1-methylpyrazol-3-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543261
(5S,7S)-2-(4-ethylpyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543263
(5S,7S)-2-(4-chloropyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543281
(5S,7S)-7-fluoro-2-(4-methylpyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543310
(5S,7S)-7-fluoro-5-phenyl-2-(4-propan-2-ylpyrazol-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543328
1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-3-carbonitrile
CID 138543334

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138585901) is (5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is O=S(=O)(Cn1cccn1)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F.
What is the InChIKey of (5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is FQLLXXZEXHFURU-STQMWFEESA-N. The full InChI is InChI=1S/C15H14FN5O2S/c16-12-9-13(11-5-2-1-3-6-11)21-14(12)18-15(19-21)24(22,23)10-20-8-4-7-17-20/h1-8,12-13H,9-10H2/t12-,13-/m0/s1.
What are the key properties of (5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 347.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138585901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).