[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone

C17H21F3N6OS — CID 135963574

IUPAC[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
SMILESCC[C@@H]1C[C@H](C(F)(F)F)n2nc(C(=O)N3CCN(c4nccs4)CC3)cc2N1
InChIInChI=1S/C17H21F3N6OS/c1-2-11-9-13(17(18,19)20)26-14(22-11)10-12(23-26)15(27)24-4-6-25(7-5-24)16-21-3-8-28-16/h3,8,10-11,13,22H,2,4-7,9H2,1H3/t11-,13-/m1/s1
InChIKeyXYYYRCLLAICMLS-DGCLKSJQSA-N
MW414.46 g/mol
LogP3.00
Rot. Bonds3

About [(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone

[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 135963574) has the molecular formula C17H21F3N6OS and a molecular weight of 414.46 g/mol. Its IUPAC name is [(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
PubChem CID135963574
Molecular FormulaC17H21F3N6OS
Molecular Weight414.46 g/mol
Exact Mass414.14
IUPAC Name[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
SMILESCC[C@@H]1C[C@H](C(F)(F)F)n2nc(C(=O)N3CCN(c4nccs4)CC3)cc2N1
InChIInChI=1S/C17H21F3N6OS/c1-2-11-9-13(17(18,19)20)26-14(22-11)10-12(23-26)15(27)24-4-6-25(7-5-24)16-21-3-8-28-16/h3,8,10-11,13,22H,2,4-7,9H2,1H3/t11-,13-/m1/s1
InChIKeyXYYYRCLLAICMLS-DGCLKSJQSA-N
XLogP3.00
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

Piperidin-1-yl-[5-(1,3-thiazol-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135300257
N-[(3S)-1-(2,5-dimethylpyrazol-3-yl)piperidin-3-yl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 164638789
N-[1-[6-(tert-butylamino)-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2,2-difluoroacetamide
CID 130194680
2,2-difluoro-N-[1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide
CID 130194742
N-[2,2-difluoro-1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide
CID 140856761
5-[5-(Trifluoromethyl)-1,3-thiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 175970011
(5S,7R)-5-cyclopropyl-N-(1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1429991
(5R,7R)-5-cyclopropyl-N-(1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1429992
(5S,7S)-5-cyclopropyl-N-(1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1429993
(5R,7S)-5-cyclopropyl-N-(1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1429995
5-cyclopropyl-N-(1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3200329
5-cyclopropyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 5193410

Frequently Asked Questions

What is the IUPAC name of [(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone (CID 135963574) is [(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone is CC[C@@H]1C[C@H](C(F)(F)F)n2nc(C(=O)N3CCN(c4nccs4)CC3)cc2N1.
What is the InChIKey of [(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is XYYYRCLLAICMLS-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H21F3N6OS/c1-2-11-9-13(17(18,19)20)26-14(22-11)10-12(23-26)15(27)24-4-6-25(7-5-24)16-21-3-8-28-16/h3,8,10-11,13,22H,2,4-7,9H2,1H3/t11-,13-/m1/s1.
What are the key properties of [(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?
[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 414.46 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 135963574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).