7-(3,4-difluorophenyl)-3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C25H23F3N6O2 — CID 50795971

IUPAC7-(3,4-difluorophenyl)-3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=C(CCCc1nnc2c(=O)n(-c3ccc(F)c(F)c3)ccn12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H23F3N6O2/c26-18-9-8-17(16-20(18)28)33-14-15-34-22(29-30-24(34)25(33)36)6-3-7-23(35)32-12-10-31(11-13-32)21-5-2-1-4-19(21)27/h1-2,4-5,8-9,14-16H,3,6-7,10-13H2
InChIKeyZHZKRGOJJXWLFF-UHFFFAOYSA-N
MW496.49 g/mol
LogP2.97
Rot. Bonds6

About 7-(3,4-difluorophenyl)-3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-(3,4-difluorophenyl)-3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50795971) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is 7-(3,4-difluorophenyl)-3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(3,4-difluorophenyl)-3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID50795971
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC Name7-(3,4-difluorophenyl)-3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=C(CCCc1nnc2c(=O)n(-c3ccc(F)c(F)c3)ccn12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H23F3N6O2/c26-18-9-8-17(16-20(18)28)33-14-15-34-22(29-30-24(34)25(33)36)6-3-7-23(35)32-12-10-31(11-13-32)21-5-2-1-4-19(21)27/h1-2,4-5,8-9,14-16H,3,6-7,10-13H2
InChIKeyZHZKRGOJJXWLFF-UHFFFAOYSA-N
XLogP2.97
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(4-chlorophenyl)-3-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 16813291
7-(3,5-dimethylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 46341288
4-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 22692254
7-(3-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50795883
7-(3-fluorophenyl)-3-[(2R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 94079637
1-[4-(2-fluorophenyl)piperazin-1-yl]heptan-1-one
CID 3309376
3-benzylsulfanyl-7-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806381
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 38765548
4-[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 16824656
N-(3,5-dimethylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
CID 46346128
1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
CID 20874921
3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(3-phenylpropyl)propanamide
CID 46341246

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-difluorophenyl)-3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(3,4-difluorophenyl)-3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50795971) is 7-(3,4-difluorophenyl)-3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(3,4-difluorophenyl)-3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(3,4-difluorophenyl)-3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is O=C(CCCc1nnc2c(=O)n(-c3ccc(F)c(F)c3)ccn12)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 7-(3,4-difluorophenyl)-3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is ZHZKRGOJJXWLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c26-18-9-8-17(16-20(18)28)33-14-15-34-22(29-30-24(34)25(33)36)6-3-7-23(35)32-12-10-31(11-13-32)21-5-2-1-4-19(21)27/h1-2,4-5,8-9,14-16H,3,6-7,10-13H2.
What are the key properties of 7-(3,4-difluorophenyl)-3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(3,4-difluorophenyl)-3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 496.49 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-difluorophenyl)-3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50795971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).