2-(3-methoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one

C21H20F3N3O2 — CID 167997034

IUPAC2-(3-methoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1cccc(C2CC3C(=O)N(Cc4ccccc4C(F)(F)F)C=CN3N2)c1
InChIInChI=1S/C21H20F3N3O2/c1-29-16-7-4-6-14(11-16)18-12-19-20(28)26(9-10-27(19)25-18)13-15-5-2-3-8-17(15)21(22,23)24/h2-11,18-19,25H,12-13H2,1H3
InChIKeyREDPUSJFLDVCST-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.85
Rot. Bonds4

About 2-(3-methoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one

2-(3-methoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 167997034) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID167997034
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name2-(3-methoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1cccc(C2CC3C(=O)N(Cc4ccccc4C(F)(F)F)C=CN3N2)c1
InChIInChI=1S/C21H20F3N3O2/c1-29-16-7-4-6-14(11-16)18-12-19-20(28)26(9-10-27(19)25-18)13-15-5-2-3-8-17(15)21(22,23)24/h2-11,18-19,25H,12-13H2,1H3
InChIKeyREDPUSJFLDVCST-UHFFFAOYSA-N
XLogP3.85
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methoxyphenyl)-2-(4-oxo-2-phenyl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl)acetamide
CID 73340652
2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 75550545
2-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 156591329
5-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-(4-methoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 73338701
2-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526159
5-[(4-methoxyphenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 167998027
5-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 178201930
N-(3-methylphenyl)-2-(4-oxo-2-phenyl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl)acetamide
CID 73340645
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-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526184
1-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
CID 97284050
2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 73340812

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-(3-methoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (CID 167997034) is 2-(3-methoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-(3-methoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-(3-methoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is COc1cccc(C2CC3C(=O)N(Cc4ccccc4C(F)(F)F)C=CN3N2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is REDPUSJFLDVCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-29-16-7-4-6-14(11-16)18-12-19-20(28)26(9-10-27(19)25-18)13-15-5-2-3-8-17(15)21(22,23)24/h2-11,18-19,25H,12-13H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
2-(3-methoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 403.40 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 167997034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).