cyclopropyl-[(5R,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

C15H18FN3O — CID 142514959

IUPACcyclopropyl-[(5R,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESC/C=C\C(=C/C)[C@H]1C[C@H](F)c2nc(C(=O)C3CC3)nn21
InChIInChI=1S/C15H18FN3O/c1-3-5-9(4-2)12-8-11(16)15-17-14(18-19(12)15)13(20)10-6-7-10/h3-5,10-12H,6-8H2,1-2H3/b5-3-,9-4+/t11-,12+/m0/s1
InChIKeyWMCIJXWZAGFBAN-OICYNKQHSA-N
MW275.33 g/mol
LogP3.35
Rot. Bonds4

About cyclopropyl-[(5R,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

cyclopropyl-[(5R,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (PubChem CID 142514959) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is cyclopropyl-[(5R,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(5R,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID142514959
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Namecyclopropyl-[(5R,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESC/C=C\C(=C/C)[C@H]1C[C@H](F)c2nc(C(=O)C3CC3)nn21
InChIInChI=1S/C15H18FN3O/c1-3-5-9(4-2)12-8-11(16)15-17-14(18-19(12)15)13(20)10-6-7-10/h3-5,10-12H,6-8H2,1-2H3/b5-3-,9-4+/t11-,12+/m0/s1
InChIKeyWMCIJXWZAGFBAN-OICYNKQHSA-N
XLogP3.35
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cyclopropyl-[(5R,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(5R,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The IUPAC name of cyclopropyl-[(5R,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 142514959) is cyclopropyl-[(5R,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[(5R,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The canonical SMILES for cyclopropyl-[(5R,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is C/C=C\C(=C/C)[C@H]1C[C@H](F)c2nc(C(=O)C3CC3)nn21.
What is the InChIKey of cyclopropyl-[(5R,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The InChIKey is WMCIJXWZAGFBAN-OICYNKQHSA-N. The full InChI is InChI=1S/C15H18FN3O/c1-3-5-9(4-2)12-8-11(16)15-17-14(18-19(12)15)13(20)10-6-7-10/h3-5,10-12H,6-8H2,1-2H3/b5-3-,9-4+/t11-,12+/m0/s1.
What are the key properties of cyclopropyl-[(5R,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
cyclopropyl-[(5R,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone has a molecular weight of 275.33 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(5R,7S)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is sourced from PubChem (CID 142514959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).