(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

C17H18FN5 — CID 138543328

IUPAC(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
SMILESCC(C)c1cnn(-c2nc3n(n2)[C@H](c2ccccc2)C[C@@H]3F)c1
InChIInChI=1S/C17H18FN5/c1-11(2)13-9-19-22(10-13)17-20-16-14(18)8-15(23(16)21-17)12-6-4-3-5-7-12/h3-7,9-11,14-15H,8H2,1-2H3/t14-,15-/m0/s1
InChIKeyPCHGYNYQBVSCGW-GJZGRUSLSA-N
MW311.36 g/mol
LogP3.59
Rot. Bonds3

About (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

(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 (PubChem CID 138543328) has the molecular formula C17H18FN5 and a molecular weight of 311.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138543328
Molecular FormulaC17H18FN5
Molecular Weight311.36 g/mol
Exact Mass311.15
IUPAC Name(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
SMILESCC(C)c1cnn(-c2nc3n(n2)[C@H](c2ccccc2)C[C@@H]3F)c1
InChIInChI=1S/C17H18FN5/c1-11(2)13-9-19-22(10-13)17-20-16-14(18)8-15(23(16)21-17)12-6-4-3-5-7-12/h3-7,9-11,14-15H,8H2,1-2H3/t14-,15-/m0/s1
InChIKeyPCHGYNYQBVSCGW-GJZGRUSLSA-N
XLogP3.59
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1cnn(-c2nc3n(n2)[C@H](c2ccccc2)C[C@@H]3F)c1.
What is the InChIKey of (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?
The InChIKey is PCHGYNYQBVSCGW-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H18FN5/c1-11(2)13-9-19-22(10-13)17-20-16-14(18)8-15(23(16)21-17)12-6-4-3-5-7-12/h3-7,9-11,14-15H,8H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 311.36 g/mol, XLogP of 3.59, 3 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-(4-propan-2-ylpyrazol-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138543328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).