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

C15H12FN5O — CID 138543233

IUPAC1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(-c2nc3n(n2)[C@H](c2ccccc2)C[C@@H]3F)c1
InChIInChI=1S/C15H12FN5O/c16-12-6-13(11-4-2-1-3-5-11)21-14(12)18-15(19-21)20-8-10(9-22)7-17-20/h1-5,7-9,12-13H,6H2/t12-,13-/m0/s1
InChIKeyIPBOHYPXKCIAPV-STQMWFEESA-N
MW297.29 g/mol
LogP2.28
Rot. Bonds3

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

1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-4-carbaldehyde (PubChem CID 138543233) has the molecular formula C15H12FN5O and a molecular weight of 297.29 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-4-carbaldehyde.

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-4-carbaldehyde
PubChem CID138543233
Molecular FormulaC15H12FN5O
Molecular Weight297.29 g/mol
Exact Mass297.10
IUPAC Name1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(-c2nc3n(n2)[C@H](c2ccccc2)C[C@@H]3F)c1
InChIInChI=1S/C15H12FN5O/c16-12-6-13(11-4-2-1-3-5-11)21-14(12)18-15(19-21)20-8-10(9-22)7-17-20/h1-5,7-9,12-13H,6H2/t12-,13-/m0/s1
InChIKeyIPBOHYPXKCIAPV-STQMWFEESA-N
XLogP2.28
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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-4-carbaldehyde?
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-4-carbaldehyde (CID 138543233) is 1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-4-carbaldehyde.
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-4-carbaldehyde?
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-4-carbaldehyde is O=Cc1cnn(-c2nc3n(n2)[C@H](c2ccccc2)C[C@@H]3F)c1.
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-4-carbaldehyde?
The InChIKey is IPBOHYPXKCIAPV-STQMWFEESA-N. The full InChI is InChI=1S/C15H12FN5O/c16-12-6-13(11-4-2-1-3-5-11)21-14(12)18-15(19-21)20-8-10(9-22)7-17-20/h1-5,7-9,12-13H,6H2/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-4-carbaldehyde?
1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-4-carbaldehyde has a molecular weight of 297.29 g/mol, XLogP of 2.28, 3 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-4-carbaldehyde is sourced from PubChem (CID 138543233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).