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

C15H14FN5O — CID 138543212

IUPAC(5S,7S)-7-fluoro-2-(4-methoxypyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCOc1cnn(-c2nc3n(n2)[C@H](c2ccccc2)C[C@@H]3F)c1
InChIInChI=1S/C15H14FN5O/c1-22-11-8-17-20(9-11)15-18-14-12(16)7-13(21(14)19-15)10-5-3-2-4-6-10/h2-6,8-9,12-13H,7H2,1H3/t12-,13-/m0/s1
InChIKeyWCMWOUHEAUMMDL-STQMWFEESA-N
MW299.31 g/mol
LogP2.48
Rot. Bonds3

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

(5S,7S)-7-fluoro-2-(4-methoxypyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138543212) has the molecular formula C15H14FN5O and a molecular weight of 299.31 g/mol. Its IUPAC name is (5S,7S)-7-fluoro-2-(4-methoxypyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-7-fluoro-2-(4-methoxypyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138543212
Molecular FormulaC15H14FN5O
Molecular Weight299.31 g/mol
Exact Mass299.12
IUPAC Name(5S,7S)-7-fluoro-2-(4-methoxypyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCOc1cnn(-c2nc3n(n2)[C@H](c2ccccc2)C[C@@H]3F)c1
InChIInChI=1S/C15H14FN5O/c1-22-11-8-17-20(9-11)15-18-14-12(16)7-13(21(14)19-15)10-5-3-2-4-6-10/h2-6,8-9,12-13H,7H2,1H3/t12-,13-/m0/s1
InChIKeyWCMWOUHEAUMMDL-STQMWFEESA-N
XLogP2.48
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-fluoro-2-(4-methoxypyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-7-fluoro-2-(4-methoxypyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138543212) is (5S,7S)-7-fluoro-2-(4-methoxypyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-7-fluoro-2-(4-methoxypyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-7-fluoro-2-(4-methoxypyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is COc1cnn(-c2nc3n(n2)[C@H](c2ccccc2)C[C@@H]3F)c1.
What is the InChIKey of (5S,7S)-7-fluoro-2-(4-methoxypyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is WCMWOUHEAUMMDL-STQMWFEESA-N. The full InChI is InChI=1S/C15H14FN5O/c1-22-11-8-17-20(9-11)15-18-14-12(16)7-13(21(14)19-15)10-5-3-2-4-6-10/h2-6,8-9,12-13H,7H2,1H3/t12-,13-/m0/s1.
What are the key properties of (5S,7S)-7-fluoro-2-(4-methoxypyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-7-fluoro-2-(4-methoxypyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 299.31 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-fluoro-2-(4-methoxypyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138543212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).