2-(3,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one

C23H22FN5O2 — CID 74526559

IUPAC2-(3,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
SMILESCc1ccc(C2CC3C(=O)N(Cc4nc(-c5ccc(F)cc5)no4)C=CN3N2)cc1C
InChIInChI=1S/C23H22FN5O2/c1-14-3-4-17(11-15(14)2)19-12-20-23(30)28(9-10-29(20)26-19)13-21-25-22(27-31-21)16-5-7-18(24)8-6-16/h3-11,19-20,26H,12-13H2,1-2H3
InChIKeySQGRHEUEEDMWPI-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.63
Rot. Bonds4

About 2-(3,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one

2-(3,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 74526559) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID74526559
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name2-(3,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
SMILESCc1ccc(C2CC3C(=O)N(Cc4nc(-c5ccc(F)cc5)no4)C=CN3N2)cc1C
InChIInChI=1S/C23H22FN5O2/c1-14-3-4-17(11-15(14)2)19-12-20-23(30)28(9-10-29(20)26-19)13-21-25-22(27-31-21)16-5-7-18(24)8-6-16/h3-11,19-20,26H,12-13H2,1-2H3
InChIKeySQGRHEUEEDMWPI-UHFFFAOYSA-N
XLogP3.63
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluorophenyl)-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526534
2-(3,4-dimethylphenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526549
2-(4-ethylphenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526492
5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenyl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526415
2-(4-butoxyphenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526476
2-(4-ethoxyphenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526458
2-(4-fluorophenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one
CID 75272040
2-(3,4-dimethylphenyl)-5-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526146
5-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one
CID 75271392
2-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 156591329
2-(4-fluorophenyl)-5-[[5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 156590816
5-[[2-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-(4-fluorophenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 156590749

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-(3,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (CID 74526559) is 2-(3,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-(3,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is Cc1ccc(C2CC3C(=O)N(Cc4nc(-c5ccc(F)cc5)no4)C=CN3N2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is SQGRHEUEEDMWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-14-3-4-17(11-15(14)2)19-12-20-23(30)28(9-10-29(20)26-19)13-21-25-22(27-31-21)16-5-7-18(24)8-6-16/h3-11,19-20,26H,12-13H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
2-(3,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 419.46 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 74526559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).