[(5R,7S)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-cyclopropylmethanone

C13H14FN3O — CID 137412609

IUPAC[(5R,7S)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-cyclopropylmethanone
SMILESC=CC(=C)[C@H]1C[C@H](F)c2nc(C(=O)C3CC3)nn21
InChIInChI=1S/C13H14FN3O/c1-3-7(2)10-6-9(14)13-15-12(16-17(10)13)11(18)8-4-5-8/h3,8-10H,1-2,4-6H2/t9-,10+/m0/s1
InChIKeySQFIWCLHEBDDNG-VHSXEESVSA-N
MW247.27 g/mol
LogP2.57
Rot. Bonds4

About [(5R,7S)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-cyclopropylmethanone

[(5R,7S)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-cyclopropylmethanone (PubChem CID 137412609) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is [(5R,7S)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(5R,7S)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-cyclopropylmethanone
PubChem CID137412609
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name[(5R,7S)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-cyclopropylmethanone
SMILESC=CC(=C)[C@H]1C[C@H](F)c2nc(C(=O)C3CC3)nn21
InChIInChI=1S/C13H14FN3O/c1-3-7(2)10-6-9(14)13-15-12(16-17(10)13)11(18)8-4-5-8/h3,8-10H,1-2,4-6H2/t9-,10+/m0/s1
InChIKeySQFIWCLHEBDDNG-VHSXEESVSA-N
XLogP2.57
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5R,7S)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-cyclopropylmethanone?
The IUPAC name of [(5R,7S)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-cyclopropylmethanone (CID 137412609) is [(5R,7S)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-cyclopropylmethanone.
What is the SMILES notation for [(5R,7S)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-cyclopropylmethanone?
The canonical SMILES for [(5R,7S)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-cyclopropylmethanone is C=CC(=C)[C@H]1C[C@H](F)c2nc(C(=O)C3CC3)nn21.
What is the InChIKey of [(5R,7S)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-cyclopropylmethanone?
The InChIKey is SQFIWCLHEBDDNG-VHSXEESVSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-3-7(2)10-6-9(14)13-15-12(16-17(10)13)11(18)8-4-5-8/h3,8-10H,1-2,4-6H2/t9-,10+/m0/s1.
What are the key properties of [(5R,7S)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-cyclopropylmethanone?
[(5R,7S)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-cyclopropylmethanone has a molecular weight of 247.27 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7S)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 137412609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).