1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-3-carbonitrile

C15H11FN6 — CID 138543334

IUPAC1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-3-carbonitrile
SMILESN#Cc1ccn(-c2nc3n(n2)[C@H](c2ccccc2)C[C@@H]3F)n1
InChIInChI=1S/C15H11FN6/c16-12-8-13(10-4-2-1-3-5-10)22-14(12)18-15(20-22)21-7-6-11(9-17)19-21/h1-7,12-13H,8H2/t12-,13-/m0/s1
InChIKeyXQHXSEGOYZGYPS-STQMWFEESA-N
MW294.29 g/mol
LogP2.34
Rot. Bonds2

About 1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-3-carbonitrile

1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-3-carbonitrile (PubChem CID 138543334) has the molecular formula C15H11FN6 and a molecular weight of 294.29 g/mol. Its IUPAC name is 1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-3-carbonitrile
PubChem CID138543334
Molecular FormulaC15H11FN6
Molecular Weight294.29 g/mol
Exact Mass294.10
IUPAC Name1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-3-carbonitrile
SMILESN#Cc1ccn(-c2nc3n(n2)[C@H](c2ccccc2)C[C@@H]3F)n1
InChIInChI=1S/C15H11FN6/c16-12-8-13(10-4-2-1-3-5-10)22-14(12)18-15(20-22)21-7-6-11(9-17)19-21/h1-7,12-13H,8H2/t12-,13-/m0/s1
InChIKeyXQHXSEGOYZGYPS-STQMWFEESA-N
XLogP2.34
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-3-carbonitrile with MolForge

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Related Compounds

2-(Cyanomethyl)-7-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 900932
3-Methyl-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile
CID 90646677
5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 129148013
7-Phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 1480415
1-((2-Fluorophenyl)methyl)pyrazolo(3,4-b)pyridine-3-carbonitrile
CID 11402500
6-(5-fluoro-2-(1H-pyrazol-1-yl)phenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 44574137
6-(4-fluoro-2-(1H-pyrazol-1-yl)phenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 44574138
3-Fluoro-4-[5-(1-methylpyrazol-4-yl)-3-[(4-methyltriazol-1-yl)methyl]imidazol-4-yl]benzonitrile
CID 118733103
2-Fluoro-4-[5-(1-methylpyrazol-4-yl)-3-[(4-methyltriazol-1-yl)methyl]imidazol-4-yl]benzonitrile
CID 118733104
3-Fluoro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile
CID 122185325
4-Fluoro-3-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile
CID 122185326
3-(6-Pyrazol-1-ylpyrimidin-4-yl)benzonitrile
CID 122185327

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-3-carbonitrile?
The IUPAC name of 1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-3-carbonitrile (CID 138543334) is 1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-3-carbonitrile?
The canonical SMILES for 1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-3-carbonitrile is N#Cc1ccn(-c2nc3n(n2)[C@H](c2ccccc2)C[C@@H]3F)n1.
What is the InChIKey of 1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-3-carbonitrile?
The InChIKey is XQHXSEGOYZGYPS-STQMWFEESA-N. The full InChI is InChI=1S/C15H11FN6/c16-12-8-13(10-4-2-1-3-5-10)22-14(12)18-15(20-22)21-7-6-11(9-17)19-21/h1-7,12-13H,8H2/t12-,13-/m0/s1.
What are the key properties of 1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-3-carbonitrile?
1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-3-carbonitrile has a molecular weight of 294.29 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-3-carbonitrile is sourced from PubChem (CID 138543334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).