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

C15H14FN5 — CID 138543310

IUPAC(5S,7S)-7-fluoro-2-(4-methylpyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCc1cnn(-c2nc3n(n2)[C@H](c2ccccc2)C[C@@H]3F)c1
InChIInChI=1S/C15H14FN5/c1-10-8-17-20(9-10)15-18-14-12(16)7-13(21(14)19-15)11-5-3-2-4-6-11/h2-6,8-9,12-13H,7H2,1H3/t12-,13-/m0/s1
InChIKeySJMPCVVZSYGCMS-STQMWFEESA-N
MW283.31 g/mol
LogP2.78
Rot. Bonds2

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

(5S,7S)-7-fluoro-2-(4-methylpyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138543310) has the molecular formula C15H14FN5 and a molecular weight of 283.31 g/mol. Its IUPAC name is (5S,7S)-7-fluoro-2-(4-methylpyrazol-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-methylpyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138543310
Molecular FormulaC15H14FN5
Molecular Weight283.31 g/mol
Exact Mass283.12
IUPAC Name(5S,7S)-7-fluoro-2-(4-methylpyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCc1cnn(-c2nc3n(n2)[C@H](c2ccccc2)C[C@@H]3F)c1
InChIInChI=1S/C15H14FN5/c1-10-8-17-20(9-10)15-18-14-12(16)7-13(21(14)19-15)11-5-3-2-4-6-11/h2-6,8-9,12-13H,7H2,1H3/t12-,13-/m0/s1
InChIKeySJMPCVVZSYGCMS-STQMWFEESA-N
XLogP2.78
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.78
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-2-(4-methylpyrazol-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-methylpyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138543310) is (5S,7S)-7-fluoro-2-(4-methylpyrazol-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-methylpyrazol-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-methylpyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is Cc1cnn(-c2nc3n(n2)[C@H](c2ccccc2)C[C@@H]3F)c1.
What is the InChIKey of (5S,7S)-7-fluoro-2-(4-methylpyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is SJMPCVVZSYGCMS-STQMWFEESA-N. The full InChI is InChI=1S/C15H14FN5/c1-10-8-17-20(9-10)15-18-14-12(16)7-13(21(14)19-15)11-5-3-2-4-6-11/h2-6,8-9,12-13H,7H2,1H3/t12-,13-/m0/s1.
What are the key properties of (5S,7S)-7-fluoro-2-(4-methylpyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-7-fluoro-2-(4-methylpyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 283.31 g/mol, XLogP of 2.78, 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-2-(4-methylpyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138543310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).