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

C15H11F4N5 — CID 138543243

IUPAC(5S,7S)-7-fluoro-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESF[C@H]1C[C@@H](c2ccccc2)n2nc(-n3ccc(C(F)(F)F)n3)nc21
InChIInChI=1S/C15H11F4N5/c16-10-8-11(9-4-2-1-3-5-9)24-13(10)20-14(22-24)23-7-6-12(21-23)15(17,18)19/h1-7,10-11H,8H2/t10-,11-/m0/s1
InChIKeyJRSRNWRPWAZQSM-QWRGUYRKSA-N
MW337.28 g/mol
LogP3.49
Rot. Bonds2

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

(5S,7S)-7-fluoro-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138543243) has the molecular formula C15H11F4N5 and a molecular weight of 337.28 g/mol. Its IUPAC name is (5S,7S)-7-fluoro-5-phenyl-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-phenyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138543243
Molecular FormulaC15H11F4N5
Molecular Weight337.28 g/mol
Exact Mass337.10
IUPAC Name(5S,7S)-7-fluoro-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESF[C@H]1C[C@@H](c2ccccc2)n2nc(-n3ccc(C(F)(F)F)n3)nc21
InChIInChI=1S/C15H11F4N5/c16-10-8-11(9-4-2-1-3-5-9)24-13(10)20-14(22-24)23-7-6-12(21-23)15(17,18)19/h1-7,10-11H,8H2/t10-,11-/m0/s1
InChIKeyJRSRNWRPWAZQSM-QWRGUYRKSA-N
XLogP3.49
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-fluoro-5-phenyl-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-phenyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138543243) is (5S,7S)-7-fluoro-5-phenyl-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-phenyl-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-phenyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is F[C@H]1C[C@@H](c2ccccc2)n2nc(-n3ccc(C(F)(F)F)n3)nc21.
What is the InChIKey of (5S,7S)-7-fluoro-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is JRSRNWRPWAZQSM-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H11F4N5/c16-10-8-11(9-4-2-1-3-5-9)24-13(10)20-14(22-24)23-7-6-12(21-23)15(17,18)19/h1-7,10-11H,8H2/t10-,11-/m0/s1.
What are the key properties of (5S,7S)-7-fluoro-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-7-fluoro-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 337.28 g/mol, XLogP of 3.49, 2 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-phenyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138543243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).