6-(4-methoxyphenyl)-2-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-one

C20H14F3N3O2 — CID 1365179

IUPAC6-(4-methoxyphenyl)-2-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1ccc(-c2cc(C(F)(F)F)c3c(=O)n(-c4ccccc4)[nH]c3n2)cc1
InChIInChI=1S/C20H14F3N3O2/c1-28-14-9-7-12(8-10-14)16-11-15(20(21,22)23)17-18(24-16)25-26(19(17)27)13-5-3-2-4-6-13/h2-11H,1H3,(H,24,25)
InChIKeyWMRPFXSCXRSUIZ-UHFFFAOYSA-N
MW385.35 g/mol
LogP4.41
Rot. Bonds3

About 6-(4-methoxyphenyl)-2-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-one

6-(4-methoxyphenyl)-2-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 1365179) has the molecular formula C20H14F3N3O2 and a molecular weight of 385.35 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-2-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-2-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID1365179
Molecular FormulaC20H14F3N3O2
Molecular Weight385.35 g/mol
Exact Mass385.10
IUPAC Name6-(4-methoxyphenyl)-2-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1ccc(-c2cc(C(F)(F)F)c3c(=O)n(-c4ccccc4)[nH]c3n2)cc1
InChIInChI=1S/C20H14F3N3O2/c1-28-14-9-7-12(8-10-14)16-11-15(20(21,22)23)17-18(24-16)25-26(19(17)27)13-5-3-2-4-6-13/h2-11H,1H3,(H,24,25)
InChIKeyWMRPFXSCXRSUIZ-UHFFFAOYSA-N
XLogP4.41
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-2-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-(4-methoxyphenyl)-2-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-one (CID 1365179) is 6-(4-methoxyphenyl)-2-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-(4-methoxyphenyl)-2-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-(4-methoxyphenyl)-2-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-one is COc1ccc(-c2cc(C(F)(F)F)c3c(=O)n(-c4ccccc4)[nH]c3n2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-2-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is WMRPFXSCXRSUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2/c1-28-14-9-7-12(8-10-14)16-11-15(20(21,22)23)17-18(24-16)25-26(19(17)27)13-5-3-2-4-6-13/h2-11H,1H3,(H,24,25).
What are the key properties of 6-(4-methoxyphenyl)-2-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-one?
6-(4-methoxyphenyl)-2-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 385.35 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-2-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 1365179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).