(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-pyrazin-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one

C14H14FN5O — CID 170345613

IUPAC(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-pyrazin-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESO=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1cnccn1)CC2
InChIInChI=1S/C14H14FN5O/c15-13-6-14(7-13,8-13)20-12(21)19-10(1-2-11(19)18-20)9-5-16-3-4-17-9/h3-5,10H,1-2,6-8H2/t10-,13?,14?/m0/s1
InChIKeySFWCKMNYLOZECH-FNBIGBAISA-N
MW287.30 g/mol
LogP0.97
Rot. Bonds2

About (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-pyrazin-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one

(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-pyrazin-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (PubChem CID 170345613) has the molecular formula C14H14FN5O and a molecular weight of 287.30 g/mol. Its IUPAC name is (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-pyrazin-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.

Molecular Properties

Compound Name(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-pyrazin-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
PubChem CID170345613
Molecular FormulaC14H14FN5O
Molecular Weight287.30 g/mol
Exact Mass287.12
IUPAC Name(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-pyrazin-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESO=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1cnccn1)CC2
InChIInChI=1S/C14H14FN5O/c15-13-6-14(7-13,8-13)20-12(21)19-10(1-2-11(19)18-20)9-5-16-3-4-17-9/h3-5,10H,1-2,6-8H2/t10-,13?,14?/m0/s1
InChIKeySFWCKMNYLOZECH-FNBIGBAISA-N
XLogP0.97
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-pyrazin-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-pyrazin-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The IUPAC name of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-pyrazin-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (CID 170345613) is (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-pyrazin-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.
What is the SMILES notation for (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-pyrazin-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The canonical SMILES for (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-pyrazin-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is O=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1cnccn1)CC2.
What is the InChIKey of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-pyrazin-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The InChIKey is SFWCKMNYLOZECH-FNBIGBAISA-N. The full InChI is InChI=1S/C14H14FN5O/c15-13-6-14(7-13,8-13)20-12(21)19-10(1-2-11(19)18-20)9-5-16-3-4-17-9/h3-5,10H,1-2,6-8H2/t10-,13?,14?/m0/s1.
What are the key properties of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-pyrazin-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-pyrazin-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one has a molecular weight of 287.30 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-pyrazin-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is sourced from PubChem (CID 170345613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).