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

C20H22F3N3O2 — CID 136951640

IUPAC3-[cyclohexyl(phenyl)methyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESO=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C(c2ccccc2)C2CCCCC2)N1
InChIInChI=1S/C20H22F3N3O2/c21-20(22,23)19(28)11-14(27)24-18-16(19)17(25-26-18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8,13,15,28H,2,5-6,9-11H2,(H2,24,25,26,27)
InChIKeyFPOLPOKIWFUKCX-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.21
Rot. Bonds3

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

3-[cyclohexyl(phenyl)methyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136951640) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 3-[cyclohexyl(phenyl)methyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-[cyclohexyl(phenyl)methyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136951640
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name3-[cyclohexyl(phenyl)methyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESO=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C(c2ccccc2)C2CCCCC2)N1
InChIInChI=1S/C20H22F3N3O2/c21-20(22,23)19(28)11-14(27)24-18-16(19)17(25-26-18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8,13,15,28H,2,5-6,9-11H2,(H2,24,25,26,27)
InChIKeyFPOLPOKIWFUKCX-UHFFFAOYSA-N
XLogP4.21
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl(phenyl)methyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-[cyclohexyl(phenyl)methyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136951640) is 3-[cyclohexyl(phenyl)methyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 3-[cyclohexyl(phenyl)methyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-[cyclohexyl(phenyl)methyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is O=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C(c2ccccc2)C2CCCCC2)N1.
What is the InChIKey of 3-[cyclohexyl(phenyl)methyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is FPOLPOKIWFUKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c21-20(22,23)19(28)11-14(27)24-18-16(19)17(25-26-18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8,13,15,28H,2,5-6,9-11H2,(H2,24,25,26,27).
What are the key properties of 3-[cyclohexyl(phenyl)methyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
3-[cyclohexyl(phenyl)methyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 393.41 g/mol, XLogP of 4.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(phenyl)methyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136951640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).