1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

C20H25F3N4O2 — CID 19323192

IUPAC1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCOc1cccc(CN2CCN(C(=O)C(C)n3nc(C(F)(F)F)cc3C)CC2)c1
InChIInChI=1S/C20H25F3N4O2/c1-14-11-18(20(21,22)23)24-27(14)15(2)19(28)26-9-7-25(8-10-26)13-16-5-4-6-17(12-16)29-3/h4-6,11-12,15H,7-10,13H2,1-3H3
InChIKeyTUOVRPUUBVYUPX-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.12
Rot. Bonds5

About 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (PubChem CID 19323192) has the molecular formula C20H25F3N4O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
PubChem CID19323192
Molecular FormulaC20H25F3N4O2
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC Name1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCOc1cccc(CN2CCN(C(=O)C(C)n3nc(C(F)(F)F)cc3C)CC2)c1
InChIInChI=1S/C20H25F3N4O2/c1-14-11-18(20(21,22)23)24-27(14)15(2)19(28)26-9-7-25(8-10-26)13-16-5-4-6-17(12-16)29-3/h4-6,11-12,15H,7-10,13H2,1-3H3
InChIKeyTUOVRPUUBVYUPX-UHFFFAOYSA-N
XLogP3.12
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19536203
(2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 51390470
(2R)-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 51617113
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propan-1-one
CID 19536657
[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19323183
2-[1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-yl]pyrazole-3-carboxylic acid
CID 19489744
1-[(3-methoxyphenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid
CID 17366637
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23906308
[3-(difluoromethoxy)phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297405
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 19503896
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536298
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536245

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The IUPAC name of 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (CID 19323192) is 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is COc1cccc(CN2CCN(C(=O)C(C)n3nc(C(F)(F)F)cc3C)CC2)c1.
What is the InChIKey of 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The InChIKey is TUOVRPUUBVYUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2/c1-14-11-18(20(21,22)23)24-27(14)15(2)19(28)26-9-7-25(8-10-26)13-16-5-4-6-17(12-16)29-3/h4-6,11-12,15H,7-10,13H2,1-3H3.
What are the key properties of 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one has a molecular weight of 410.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 19323192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).