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

C15H13F4N3O2 — CID 136951638

IUPAC3-[1-(3-fluorophenyl)ethyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCC(c1cccc(F)c1)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2
InChIInChI=1S/C15H13F4N3O2/c1-7(8-3-2-4-9(16)5-8)12-11-13(22-21-12)20-10(23)6-14(11,24)15(17,18)19/h2-5,7,24H,6H2,1H3,(H2,20,21,22,23)
InChIKeyMBIZFBYMZQZPTF-UHFFFAOYSA-N
MW343.28 g/mol
LogP2.79
Rot. Bonds2

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

3-[1-(3-fluorophenyl)ethyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136951638) has the molecular formula C15H13F4N3O2 and a molecular weight of 343.28 g/mol. Its IUPAC name is 3-[1-(3-fluorophenyl)ethyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-[1-(3-fluorophenyl)ethyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136951638
Molecular FormulaC15H13F4N3O2
Molecular Weight343.28 g/mol
Exact Mass343.09
IUPAC Name3-[1-(3-fluorophenyl)ethyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCC(c1cccc(F)c1)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2
InChIInChI=1S/C15H13F4N3O2/c1-7(8-3-2-4-9(16)5-8)12-11-13(22-21-12)20-10(23)6-14(11,24)15(17,18)19/h2-5,7,24H,6H2,1H3,(H2,20,21,22,23)
InChIKeyMBIZFBYMZQZPTF-UHFFFAOYSA-N
XLogP2.79
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

CID 3244445
CID 3244445
CID 136070343
CID 136070343
CID 136951028
CID 136951028
CID 136951059
CID 136951059
CID 136951066
CID 136951066
CID 136951080
CID 136951080
CID 136951083
CID 136951083
CID 136951092
CID 136951092
CID 136058449
CID 136058449
CID 136070344
CID 136070344
CID 136070347
CID 136070347
CID 136070348
CID 136070348

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluorophenyl)ethyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-[1-(3-fluorophenyl)ethyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136951638) is 3-[1-(3-fluorophenyl)ethyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 3-[1-(3-fluorophenyl)ethyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-[1-(3-fluorophenyl)ethyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is CC(c1cccc(F)c1)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2.
What is the InChIKey of 3-[1-(3-fluorophenyl)ethyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is MBIZFBYMZQZPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N3O2/c1-7(8-3-2-4-9(16)5-8)12-11-13(22-21-12)20-10(23)6-14(11,24)15(17,18)19/h2-5,7,24H,6H2,1H3,(H2,20,21,22,23).
What are the key properties of 3-[1-(3-fluorophenyl)ethyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
3-[1-(3-fluorophenyl)ethyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 343.28 g/mol, XLogP of 2.79, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluorophenyl)ethyl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136951638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).