[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-methylpiperidin-1-yl)methanone

C21H21F3N4O2 — CID 2872139

IUPAC[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCC4C)cc3n2)cc1
InChIInChI=1S/C21H21F3N4O2/c1-13-5-3-4-10-27(13)20(29)17-12-19-25-16(14-6-8-15(30-2)9-7-14)11-18(21(22,23)24)28(19)26-17/h6-9,11-13H,3-5,10H2,1-2H3
InChIKeyWUTNJTLQRHWHBM-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.44
Rot. Bonds3

About [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-methylpiperidin-1-yl)methanone

[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-methylpiperidin-1-yl)methanone (PubChem CID 2872139) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-methylpiperidin-1-yl)methanone
PubChem CID2872139
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCC4C)cc3n2)cc1
InChIInChI=1S/C21H21F3N4O2/c1-13-5-3-4-10-27(13)20(29)17-12-19-25-16(14-6-8-15(30-2)9-7-14)11-18(21(22,23)24)28(19)26-17/h6-9,11-13H,3-5,10H2,1-2H3
InChIKeyWUTNJTLQRHWHBM-UHFFFAOYSA-N
XLogP4.44
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 1113980
2-methyl-1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azocane-5-carboxylic acid
CID 143022828
(4-aminopiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135300427
(2-methylpiperidin-1-yl)-[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 11407977
[(4S,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 51707918
(3-fluoro-3-methylpiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 159182630
(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 2975894
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19294980
cyclooctyl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 174178718
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19327292
2-cyclopropyl-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2823389
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 67133299

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-methylpiperidin-1-yl)methanone (CID 2872139) is [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-methylpiperidin-1-yl)methanone is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCC4C)cc3n2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-methylpiperidin-1-yl)methanone?
The InChIKey is WUTNJTLQRHWHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-13-5-3-4-10-27(13)20(29)17-12-19-25-16(14-6-8-15(30-2)9-7-14)11-18(21(22,23)24)28(19)26-17/h6-9,11-13H,3-5,10H2,1-2H3.
What are the key properties of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-methylpiperidin-1-yl)methanone?
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-methylpiperidin-1-yl)methanone has a molecular weight of 418.42 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 2872139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).