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

C14H21F3N4O2S — CID 136761292

IUPAC(5R,7R)-5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESC[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(S(C)(=O)=O)CC3)cc2N1
InChIInChI=1S/C14H21F3N4O2S/c1-9-7-12(14(15,16)17)21-13(18-9)8-11(19-21)10-3-5-20(6-4-10)24(2,22)23/h8-10,12,18H,3-7H2,1-2H3/t9-,12-/m1/s1
InChIKeyCPRNZYKCZGNYNP-BXKDBHETSA-N
MW366.41 g/mol
LogP2.33
Rot. Bonds2

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

(5R,7R)-5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136761292) has the molecular formula C14H21F3N4O2S and a molecular weight of 366.41 g/mol. Its IUPAC name is (5R,7R)-5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7R)-5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136761292
Molecular FormulaC14H21F3N4O2S
Molecular Weight366.41 g/mol
Exact Mass366.13
IUPAC Name(5R,7R)-5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESC[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(S(C)(=O)=O)CC3)cc2N1
InChIInChI=1S/C14H21F3N4O2S/c1-9-7-12(14(15,16)17)21-13(18-9)8-11(19-21)10-3-5-20(6-4-10)24(2,22)23/h8-10,12,18H,3-7H2,1-2H3/t9-,12-/m1/s1
InChIKeyCPRNZYKCZGNYNP-BXKDBHETSA-N
XLogP2.33
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7R)-5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136761292) is (5R,7R)-5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7R)-5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7R)-5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is C[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(S(C)(=O)=O)CC3)cc2N1.
What is the InChIKey of (5R,7R)-5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is CPRNZYKCZGNYNP-BXKDBHETSA-N. The full InChI is InChI=1S/C14H21F3N4O2S/c1-9-7-12(14(15,16)17)21-13(18-9)8-11(19-21)10-3-5-20(6-4-10)24(2,22)23/h8-10,12,18H,3-7H2,1-2H3/t9-,12-/m1/s1.
What are the key properties of (5R,7R)-5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
(5R,7R)-5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 366.41 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-5-methyl-2-(1-methylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136761292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).