4-hydroxy-3-[1-(4-phenylphenyl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

C21H18F3N3O2 — CID 136951641

IUPAC4-hydroxy-3-[1-(4-phenylphenyl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCC(c1ccc(-c2ccccc2)cc1)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2
InChIInChI=1S/C21H18F3N3O2/c1-12(13-7-9-15(10-8-13)14-5-3-2-4-6-14)18-17-19(27-26-18)25-16(28)11-20(17,29)21(22,23)24/h2-10,12,29H,11H2,1H3,(H2,25,26,27,28)
InChIKeyTXPXYOIOWBAPFI-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.32
Rot. Bonds3

About 4-hydroxy-3-[1-(4-phenylphenyl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

4-hydroxy-3-[1-(4-phenylphenyl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136951641) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(4-phenylphenyl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-hydroxy-3-[1-(4-phenylphenyl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136951641
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name4-hydroxy-3-[1-(4-phenylphenyl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCC(c1ccc(-c2ccccc2)cc1)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2
InChIInChI=1S/C21H18F3N3O2/c1-12(13-7-9-15(10-8-13)14-5-3-2-4-6-14)18-17-19(27-26-18)25-16(28)11-20(17,29)21(22,23)24/h2-10,12,29H,11H2,1H3,(H2,25,26,27,28)
InChIKeyTXPXYOIOWBAPFI-UHFFFAOYSA-N
XLogP4.32
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(4-phenylphenyl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 4-hydroxy-3-[1-(4-phenylphenyl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136951641) is 4-hydroxy-3-[1-(4-phenylphenyl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 4-hydroxy-3-[1-(4-phenylphenyl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 4-hydroxy-3-[1-(4-phenylphenyl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is CC(c1ccc(-c2ccccc2)cc1)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2.
What is the InChIKey of 4-hydroxy-3-[1-(4-phenylphenyl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is TXPXYOIOWBAPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-12(13-7-9-15(10-8-13)14-5-3-2-4-6-14)18-17-19(27-26-18)25-16(28)11-20(17,29)21(22,23)24/h2-10,12,29H,11H2,1H3,(H2,25,26,27,28).
What are the key properties of 4-hydroxy-3-[1-(4-phenylphenyl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
4-hydroxy-3-[1-(4-phenylphenyl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 401.39 g/mol, XLogP of 4.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(4-phenylphenyl)ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136951641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).