5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C21H23F3N4O — CID 110220911

IUPAC5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(CN2CCCC(c3cc(C(F)(F)F)n4nc(C)cc4n3)C2)cc1
InChIInChI=1S/C21H23F3N4O/c1-14-10-20-25-18(11-19(21(22,23)24)28(20)26-14)16-4-3-9-27(13-16)12-15-5-7-17(29-2)8-6-15/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3
InChIKeyXUQBWBFDERUCEU-UHFFFAOYSA-N
MW404.44 g/mol
LogP4.44
Rot. Bonds4

About 5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 110220911) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is 5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID110220911
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(CN2CCCC(c3cc(C(F)(F)F)n4nc(C)cc4n3)C2)cc1
InChIInChI=1S/C21H23F3N4O/c1-14-10-20-25-18(11-19(21(22,23)24)28(20)26-14)16-4-3-9-27(13-16)12-15-5-7-17(29-2)8-6-15/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3
InChIKeyXUQBWBFDERUCEU-UHFFFAOYSA-N
XLogP4.44
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate
CID 95801736
5-ethyl-2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110238539
8-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]quinoline
CID 95801734
5-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110245256
5-(1-cyclohexylpiperidin-3-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110220919
5-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110233954
5-[(3S)-1-benzylpiperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 51584804
N,N-dimethyl-5-[[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]pyrimidin-2-amine
CID 110245112
2-(3-chlorophenyl)-1-[(3S)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
CID 95801779
4-[[3-(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]methyl]-2,6-dimethoxyphenol
CID 46953318
2-(benzotriazol-2-yl)-1-[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
CID 95801796
5-ethyl-2-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110238453

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 110220911) is 5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is COc1ccc(CN2CCCC(c3cc(C(F)(F)F)n4nc(C)cc4n3)C2)cc1.
What is the InChIKey of 5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is XUQBWBFDERUCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O/c1-14-10-20-25-18(11-19(21(22,23)24)28(20)26-14)16-4-3-9-27(13-16)12-15-5-7-17(29-2)8-6-15/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3.
What are the key properties of 5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 404.44 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 110220911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).