3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one

C17H17F5N4O — CID 123354450

IUPAC3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
SMILESO=C(CCC1CCC2=CC(F)(F)C=C21)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C17H17F5N4O/c18-16(19)7-11-2-1-10(12(11)8-16)3-4-14(27)25-5-6-26-13(9-25)23-24-15(26)17(20,21)22/h7-8,10H,1-6,9H2
InChIKeyOVKFRVQHUWRZPU-UHFFFAOYSA-N
MW388.34 g/mol
LogP3.33
Rot. Bonds3

About 3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one

3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one (PubChem CID 123354450) has the molecular formula C17H17F5N4O and a molecular weight of 388.34 g/mol. Its IUPAC name is 3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
PubChem CID123354450
Molecular FormulaC17H17F5N4O
Molecular Weight388.34 g/mol
Exact Mass388.13
IUPAC Name3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
SMILESO=C(CCC1CCC2=CC(F)(F)C=C21)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C17H17F5N4O/c18-16(19)7-11-2-1-10(12(11)8-16)3-4-14(27)25-5-6-26-13(9-25)23-24-15(26)17(20,21)22/h7-8,10H,1-6,9H2
InChIKeyOVKFRVQHUWRZPU-UHFFFAOYSA-N
XLogP3.33
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The IUPAC name of 3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one (CID 123354450) is 3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one is O=C(CCC1CCC2=CC(F)(F)C=C21)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The InChIKey is OVKFRVQHUWRZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5N4O/c18-16(19)7-11-2-1-10(12(11)8-16)3-4-14(27)25-5-6-26-13(9-25)23-24-15(26)17(20,21)22/h7-8,10H,1-6,9H2.
What are the key properties of 3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one has a molecular weight of 388.34 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 123354450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).