[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone

C19H18BrF3N4OS — CID 11190973

IUPAC[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCCN1C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br
InChIInChI=1S/C19H18BrF3N4OS/c1-2-11-6-3-4-8-26(11)18(28)16-15(20)17-24-12(13-7-5-9-29-13)10-14(19(21,22)23)27(17)25-16/h5,7,9-11H,2-4,6,8H2,1H3
InChIKeyUGBBEXFASJPQKS-UHFFFAOYSA-N
MW487.35 g/mol
LogP5.64
Rot. Bonds3

About [3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone

[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone (PubChem CID 11190973) has the molecular formula C19H18BrF3N4OS and a molecular weight of 487.35 g/mol. Its IUPAC name is [3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone
PubChem CID11190973
Molecular FormulaC19H18BrF3N4OS
Molecular Weight487.35 g/mol
Exact Mass486.03
IUPAC Name[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCCN1C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br
InChIInChI=1S/C19H18BrF3N4OS/c1-2-11-6-3-4-8-26(11)18(28)16-15(20)17-24-12(13-7-5-9-29-13)10-14(19(21,22)23)27(17)25-16/h5,7,9-11H,2-4,6,8H2,1H3
InChIKeyUGBBEXFASJPQKS-UHFFFAOYSA-N
XLogP5.64
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.35
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4224666
N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1221240
methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
CID 1101989
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 3895485
3-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1102003
methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3123121
[2-(aminomethyl)piperidin-1-yl]-(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone;dihydrochloride
CID 119468131
3-chloro-N-(oxolan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2860394
[3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1111276
[2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 20895676
[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 46366270
3-chloro-N-(2-morpholin-4-ylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1232648

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone?
The IUPAC name of [3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone (CID 11190973) is [3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone?
The canonical SMILES for [3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone is CCC1CCCCN1C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br.
What is the InChIKey of [3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone?
The InChIKey is UGBBEXFASJPQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF3N4OS/c1-2-11-6-3-4-8-26(11)18(28)16-15(20)17-24-12(13-7-5-9-29-13)10-14(19(21,22)23)27(17)25-16/h5,7,9-11H,2-4,6,8H2,1H3.
What are the key properties of [3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone?
[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone has a molecular weight of 487.35 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone is sourced from PubChem (CID 11190973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).