(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(7S)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]propan-1-one

C11H14F3N3O2 — CID 126527165

IUPAC(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(7S)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]propan-1-one
SMILESC[C@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)Cc2cn[nH]c21
InChIInChI=1S/C11H14F3N3O2/c1-6-4-17(5-7-3-15-16-8(6)7)9(18)10(2,19)11(12,13)14/h3,6,19H,4-5H2,1-2H3,(H,15,16)/t6-,10+/m0/s1
InChIKeyNCGPBXOHHKQISM-QUBYGPBYSA-N
MW277.25 g/mol
LogP1.17
Rot. Bonds1

About (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(7S)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]propan-1-one

(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(7S)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]propan-1-one (PubChem CID 126527165) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(7S)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(7S)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]propan-1-one
PubChem CID126527165
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(7S)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]propan-1-one
SMILESC[C@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)Cc2cn[nH]c21
InChIInChI=1S/C11H14F3N3O2/c1-6-4-17(5-7-3-15-16-8(6)7)9(18)10(2,19)11(12,13)14/h3,6,19H,4-5H2,1-2H3,(H,15,16)/t6-,10+/m0/s1
InChIKeyNCGPBXOHHKQISM-QUBYGPBYSA-N
XLogP1.17
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(7S)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]propan-1-one?
The IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(7S)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]propan-1-one (CID 126527165) is (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(7S)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(7S)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(7S)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]propan-1-one is C[C@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)Cc2cn[nH]c21.
What is the InChIKey of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(7S)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]propan-1-one?
The InChIKey is NCGPBXOHHKQISM-QUBYGPBYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-6-4-17(5-7-3-15-16-8(6)7)9(18)10(2,19)11(12,13)14/h3,6,19H,4-5H2,1-2H3,(H,15,16)/t6-,10+/m0/s1.
What are the key properties of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(7S)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]propan-1-one?
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(7S)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]propan-1-one has a molecular weight of 277.25 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(7S)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 126527165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).