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

C16H16FN5 — CID 138543263

IUPAC(5S,7S)-2-(4-ethylpyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCCc1cnn(-c2nc3n(n2)[C@H](c2ccccc2)C[C@@H]3F)c1
InChIInChI=1S/C16H16FN5/c1-2-11-9-18-21(10-11)16-19-15-13(17)8-14(22(15)20-16)12-6-4-3-5-7-12/h3-7,9-10,13-14H,2,8H2,1H3/t13-,14-/m0/s1
InChIKeyFSNONCHUJMFFJY-KBPBESRZSA-N
MW297.34 g/mol
LogP3.03
Rot. Bonds3

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

(5S,7S)-2-(4-ethylpyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138543263) has the molecular formula C16H16FN5 and a molecular weight of 297.34 g/mol. Its IUPAC name is (5S,7S)-2-(4-ethylpyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-2-(4-ethylpyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138543263
Molecular FormulaC16H16FN5
Molecular Weight297.34 g/mol
Exact Mass297.14
IUPAC Name(5S,7S)-2-(4-ethylpyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCCc1cnn(-c2nc3n(n2)[C@H](c2ccccc2)C[C@@H]3F)c1
InChIInChI=1S/C16H16FN5/c1-2-11-9-18-21(10-11)16-19-15-13(17)8-14(22(15)20-16)12-6-4-3-5-7-12/h3-7,9-10,13-14H,2,8H2,1H3/t13-,14-/m0/s1
InChIKeyFSNONCHUJMFFJY-KBPBESRZSA-N
XLogP3.03
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-2-(4-ethylpyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (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) is (5S,7S)-2-(4-ethylpyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-2-(4-ethylpyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-2-(4-ethylpyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is CCc1cnn(-c2nc3n(n2)[C@H](c2ccccc2)C[C@@H]3F)c1.
What is the InChIKey of (5S,7S)-2-(4-ethylpyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is FSNONCHUJMFFJY-KBPBESRZSA-N. The full InChI is InChI=1S/C16H16FN5/c1-2-11-9-18-21(10-11)16-19-15-13(17)8-14(22(15)20-16)12-6-4-3-5-7-12/h3-7,9-10,13-14H,2,8H2,1H3/t13-,14-/m0/s1.
What are the key properties of (5S,7S)-2-(4-ethylpyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-2-(4-ethylpyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 297.34 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-2-(4-ethylpyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138543263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).