3-(2,5-dimethylcyclohexyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

C15H20F3N3O2 — CID 136996860

IUPAC3-(2,5-dimethylcyclohexyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCC1CCC(C)C(c2[nH]nc3c2C(O)(C(F)(F)F)CC(=O)N3)C1
InChIInChI=1S/C15H20F3N3O2/c1-7-3-4-8(2)9(5-7)12-11-13(21-20-12)19-10(22)6-14(11,23)15(16,17)18/h7-9,23H,3-6H2,1-2H3,(H2,19,20,21,22)
InChIKeyIHKBYRRSVUFKFJ-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.04
Rot. Bonds1

About 3-(2,5-dimethylcyclohexyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

3-(2,5-dimethylcyclohexyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136996860) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 3-(2,5-dimethylcyclohexyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-(2,5-dimethylcyclohexyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136996860
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name3-(2,5-dimethylcyclohexyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCC1CCC(C)C(c2[nH]nc3c2C(O)(C(F)(F)F)CC(=O)N3)C1
InChIInChI=1S/C15H20F3N3O2/c1-7-3-4-8(2)9(5-7)12-11-13(21-20-12)19-10(22)6-14(11,23)15(16,17)18/h7-9,23H,3-6H2,1-2H3,(H2,19,20,21,22)
InChIKeyIHKBYRRSVUFKFJ-UHFFFAOYSA-N
XLogP3.04
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylcyclohexyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-(2,5-dimethylcyclohexyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136996860) is 3-(2,5-dimethylcyclohexyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 3-(2,5-dimethylcyclohexyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-(2,5-dimethylcyclohexyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is CC1CCC(C)C(c2[nH]nc3c2C(O)(C(F)(F)F)CC(=O)N3)C1.
What is the InChIKey of 3-(2,5-dimethylcyclohexyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is IHKBYRRSVUFKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-7-3-4-8(2)9(5-7)12-11-13(21-20-12)19-10(22)6-14(11,23)15(16,17)18/h7-9,23H,3-6H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 3-(2,5-dimethylcyclohexyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
3-(2,5-dimethylcyclohexyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 331.34 g/mol, XLogP of 3.04, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylcyclohexyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136996860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).