5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one

C17H12F4N6O — CID 135882270

IUPAC5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(-c2nn(Cc3ccccc3F)c3ncccc23)nn1CC(F)(F)F
InChIInChI=1S/C17H12F4N6O/c18-12-6-2-1-4-10(12)8-26-15-11(5-3-7-22-15)13(24-26)14-23-16(28)27(25-14)9-17(19,20)21/h1-7H,8-9H2,(H,23,25,28)
InChIKeyYUUGUGOIYHELIB-UHFFFAOYSA-N
MW392.32 g/mol
LogP2.73
Rot. Bonds4

About 5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one

5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one (PubChem CID 135882270) has the molecular formula C17H12F4N6O and a molecular weight of 392.32 g/mol. Its IUPAC name is 5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one
PubChem CID135882270
Molecular FormulaC17H12F4N6O
Molecular Weight392.32 g/mol
Exact Mass392.10
IUPAC Name5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(-c2nn(Cc3ccccc3F)c3ncccc23)nn1CC(F)(F)F
InChIInChI=1S/C17H12F4N6O/c18-12-6-2-1-4-10(12)8-26-15-11(5-3-7-22-15)13(24-26)14-23-16(28)27(25-14)9-17(19,20)21/h1-7H,8-9H2,(H,23,25,28)
InChIKeyYUUGUGOIYHELIB-UHFFFAOYSA-N
XLogP2.73
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one (CID 135882270) is 5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one is O=c1[nH]c(-c2nn(Cc3ccccc3F)c3ncccc23)nn1CC(F)(F)F.
What is the InChIKey of 5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one?
The InChIKey is YUUGUGOIYHELIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N6O/c18-12-6-2-1-4-10(12)8-26-15-11(5-3-7-22-15)13(24-26)14-23-16(28)27(25-14)9-17(19,20)21/h1-7H,8-9H2,(H,23,25,28).
What are the key properties of 5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one?
5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one has a molecular weight of 392.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135882270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).