(5R,7R)-5-ethyl-2-(1-ethylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C16H25F3N4O2S — CID 136760444

IUPAC(5R,7R)-5-ethyl-2-(1-ethylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(S(=O)(=O)CC)CC3)cc2N1
InChIInChI=1S/C16H25F3N4O2S/c1-3-12-9-14(16(17,18)19)23-15(20-12)10-13(21-23)11-5-7-22(8-6-11)26(24,25)4-2/h10-12,14,20H,3-9H2,1-2H3/t12-,14-/m1/s1
InChIKeyIPRHBPOKFFSSDG-TZMCWYRMSA-N
MW394.46 g/mol
LogP3.11
Rot. Bonds4

About (5R,7R)-5-ethyl-2-(1-ethylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

(5R,7R)-5-ethyl-2-(1-ethylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136760444) has the molecular formula C16H25F3N4O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is (5R,7R)-5-ethyl-2-(1-ethylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7R)-5-ethyl-2-(1-ethylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136760444
Molecular FormulaC16H25F3N4O2S
Molecular Weight394.46 g/mol
Exact Mass394.17
IUPAC Name(5R,7R)-5-ethyl-2-(1-ethylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(S(=O)(=O)CC)CC3)cc2N1
InChIInChI=1S/C16H25F3N4O2S/c1-3-12-9-14(16(17,18)19)23-15(20-12)10-13(21-23)11-5-7-22(8-6-11)26(24,25)4-2/h10-12,14,20H,3-9H2,1-2H3/t12-,14-/m1/s1
InChIKeyIPRHBPOKFFSSDG-TZMCWYRMSA-N
XLogP3.11
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-5-ethyl-2-(1-ethylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7R)-5-ethyl-2-(1-ethylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136760444) is (5R,7R)-5-ethyl-2-(1-ethylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7R)-5-ethyl-2-(1-ethylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7R)-5-ethyl-2-(1-ethylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CC[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(S(=O)(=O)CC)CC3)cc2N1.
What is the InChIKey of (5R,7R)-5-ethyl-2-(1-ethylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is IPRHBPOKFFSSDG-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H25F3N4O2S/c1-3-12-9-14(16(17,18)19)23-15(20-12)10-13(21-23)11-5-7-22(8-6-11)26(24,25)4-2/h10-12,14,20H,3-9H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of (5R,7R)-5-ethyl-2-(1-ethylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
(5R,7R)-5-ethyl-2-(1-ethylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 394.46 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-5-ethyl-2-(1-ethylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136760444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).