4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-6-one

C14H7F6N3O — CID 135566520

IUPAC4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-6-one
SMILESO=c1cc(C(F)(F)F)c2c(-c3cccc(C(F)(F)F)c3)[nH]nc2[nH]1
InChIInChI=1S/C14H7F6N3O/c15-13(16,17)7-3-1-2-6(4-7)11-10-8(14(18,19)20)5-9(24)21-12(10)23-22-11/h1-5H,(H2,21,22,23,24)
InChIKeyYEINPIKXEQEWSU-UHFFFAOYSA-N
MW347.22 g/mol
LogP3.96
Rot. Bonds1

About 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-6-one

4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 135566520) has the molecular formula C14H7F6N3O and a molecular weight of 347.22 g/mol. Its IUPAC name is 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-6-one
PubChem CID135566520
Molecular FormulaC14H7F6N3O
Molecular Weight347.22 g/mol
Exact Mass347.05
IUPAC Name4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-6-one
SMILESO=c1cc(C(F)(F)F)c2c(-c3cccc(C(F)(F)F)c3)[nH]nc2[nH]1
InChIInChI=1S/C14H7F6N3O/c15-13(16,17)7-3-1-2-6(4-7)11-10-8(14(18,19)20)5-9(24)21-12(10)23-22-11/h1-5H,(H2,21,22,23,24)
InChIKeyYEINPIKXEQEWSU-UHFFFAOYSA-N
XLogP3.96
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-6-one (CID 135566520) is 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-6-one is O=c1cc(C(F)(F)F)c2c(-c3cccc(C(F)(F)F)c3)[nH]nc2[nH]1.
What is the InChIKey of 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is YEINPIKXEQEWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F6N3O/c15-13(16,17)7-3-1-2-6(4-7)11-10-8(14(18,19)20)5-9(24)21-12(10)23-22-11/h1-5H,(H2,21,22,23,24).
What are the key properties of 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-6-one?
4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 347.22 g/mol, XLogP of 3.96, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-2,7-dihydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 135566520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).