(5R,7R)-2-[(2S)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C21H31F3N6 — CID 136734883

IUPAC(5R,7R)-2-[(2S)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3Cc3cn[nH]c3C(C)(C)C)cc2N1
InChIInChI=1S/C21H31F3N6/c1-5-14-9-17(21(22,23)24)30-18(26-14)10-15(28-30)16-7-6-8-29(16)12-13-11-25-27-19(13)20(2,3)4/h10-11,14,16-17,26H,5-9,12H2,1-4H3,(H,25,27)/t14-,16+,17-/m1/s1
InChIKeyRBCCALCZSYUCQT-HYVNUMGLSA-N
MW424.52 g/mol
LogP4.94
Rot. Bonds4

About (5R,7R)-2-[(2S)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

(5R,7R)-2-[(2S)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136734883) has the molecular formula C21H31F3N6 and a molecular weight of 424.52 g/mol. Its IUPAC name is (5R,7R)-2-[(2S)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7R)-2-[(2S)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136734883
Molecular FormulaC21H31F3N6
Molecular Weight424.52 g/mol
Exact Mass424.26
IUPAC Name(5R,7R)-2-[(2S)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3Cc3cn[nH]c3C(C)(C)C)cc2N1
InChIInChI=1S/C21H31F3N6/c1-5-14-9-17(21(22,23)24)30-18(26-14)10-15(28-30)16-7-6-8-29(16)12-13-11-25-27-19(13)20(2,3)4/h10-11,14,16-17,26H,5-9,12H2,1-4H3,(H,25,27)/t14-,16+,17-/m1/s1
InChIKeyRBCCALCZSYUCQT-HYVNUMGLSA-N
XLogP4.94
TPSA61.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,7R)-2-[(2S)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

5-ethyl-2-(1-ethylsulfonylpyrrolidin-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136907905
cyclopropyl-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136760487
1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 136760485
(5R,7S)-5-ethyl-2-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136892144
[(2R)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 136892558
2-[(2S)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 92553385
(5S,7R)-5-tert-butyl-2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136761120
(5R,7R)-5-ethyl-2-[(2S)-1-prop-2-enylsulfonylpiperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136892477
[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 136734873
[(2R)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 136820989
(5-ethyl-1,2-oxazol-3-yl)-[(2R)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136735047
(5S,7R)-5-tert-butyl-2-[(2S)-1-(pyridin-3-ylmethyl)piperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136860172

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-2-[(2S)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7R)-2-[(2S)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136734883) is (5R,7R)-2-[(2S)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7R)-2-[(2S)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7R)-2-[(2S)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3Cc3cn[nH]c3C(C)(C)C)cc2N1.
What is the InChIKey of (5R,7R)-2-[(2S)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is RBCCALCZSYUCQT-HYVNUMGLSA-N. The full InChI is InChI=1S/C21H31F3N6/c1-5-14-9-17(21(22,23)24)30-18(26-14)10-15(28-30)16-7-6-8-29(16)12-13-11-25-27-19(13)20(2,3)4/h10-11,14,16-17,26H,5-9,12H2,1-4H3,(H,25,27)/t14-,16+,17-/m1/s1.
What are the key properties of (5R,7R)-2-[(2S)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
(5R,7R)-2-[(2S)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 424.52 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-2-[(2S)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136734883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).