[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-cyclohexylmethanone

C22H33F3N4O — CID 136760247

IUPAC[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-cyclohexylmethanone
SMILESCC(C)(C)C1CC(C(F)(F)F)n2nc(C3CCN(C(=O)C4CCCCC4)C3)cc2N1
InChIInChI=1S/C22H33F3N4O/c1-21(2,3)17-12-18(22(23,24)25)29-19(26-17)11-16(27-29)15-9-10-28(13-15)20(30)14-7-5-4-6-8-14/h11,14-15,17-18,26H,4-10,12-13H2,1-3H3
InChIKeyCIBZZCQOXBLLDK-UHFFFAOYSA-N
MW426.53 g/mol
LogP5.11
Rot. Bonds2

About [3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-cyclohexylmethanone

[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-cyclohexylmethanone (PubChem CID 136760247) has the molecular formula C22H33F3N4O and a molecular weight of 426.53 g/mol. Its IUPAC name is [3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-cyclohexylmethanone
PubChem CID136760247
Molecular FormulaC22H33F3N4O
Molecular Weight426.53 g/mol
Exact Mass426.26
IUPAC Name[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-cyclohexylmethanone
SMILESCC(C)(C)C1CC(C(F)(F)F)n2nc(C3CCN(C(=O)C4CCCCC4)C3)cc2N1
InChIInChI=1S/C22H33F3N4O/c1-21(2,3)17-12-18(22(23,24)25)29-19(26-17)11-16(27-29)15-9-10-28(13-15)20(30)14-7-5-4-6-8-14/h11,14-15,17-18,26H,4-10,12-13H2,1-3H3
InChIKeyCIBZZCQOXBLLDK-UHFFFAOYSA-N
XLogP5.11
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-bicyclo[4.1.0]heptanyl-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136760261
1-[3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-ethylbutan-1-one
CID 136671246
1-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone
CID 136760260
[(1R,2R)-2-methylcyclopropyl]-[(3R)-3-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 137090412
[(2R)-2-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 136860155
[4-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 136761249
[(3R)-3-[(5S,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 136775087
[(3R)-3-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
CID 136734893
1-[(2S)-2-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-methoxyethanone
CID 136860159
[(3R)-3-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-[(1R,2S)-2-methylcyclopropyl]methanone
CID 136734891
(1-methylpyrazol-3-yl)-[(3S)-3-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 135963333
(5R,7S)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 135764520

Frequently Asked Questions

What is the IUPAC name of [3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-cyclohexylmethanone?
The IUPAC name of [3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-cyclohexylmethanone (CID 136760247) is [3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-cyclohexylmethanone is CC(C)(C)C1CC(C(F)(F)F)n2nc(C3CCN(C(=O)C4CCCCC4)C3)cc2N1.
What is the InChIKey of [3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-cyclohexylmethanone?
The InChIKey is CIBZZCQOXBLLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N4O/c1-21(2,3)17-12-18(22(23,24)25)29-19(26-17)11-16(27-29)15-9-10-28(13-15)20(30)14-7-5-4-6-8-14/h11,14-15,17-18,26H,4-10,12-13H2,1-3H3.
What are the key properties of [3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-cyclohexylmethanone?
[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-cyclohexylmethanone has a molecular weight of 426.53 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 136760247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).