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

C25H23FN6O3 — CID 59139551

IUPAC4-[(2,4-dimethoxyphenyl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(Cn2c(-c3nn(Cc4ccccc4F)c4ncccc34)nn(C)c2=O)c(OC)c1
InChIInChI=1S/C25H23FN6O3/c1-30-25(33)31(14-17-10-11-18(34-2)13-21(17)35-3)24(29-30)22-19-8-6-12-27-23(19)32(28-22)15-16-7-4-5-9-20(16)26/h4-13H,14-15H2,1-3H3
InChIKeyQIFNBQHEJXBNNC-UHFFFAOYSA-N
MW474.50 g/mol
LogP3.25
Rot. Bonds7

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

4-[(2,4-dimethoxyphenyl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 59139551) has the molecular formula C25H23FN6O3 and a molecular weight of 474.50 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID59139551
Molecular FormulaC25H23FN6O3
Molecular Weight474.50 g/mol
Exact Mass474.18
IUPAC Name4-[(2,4-dimethoxyphenyl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(Cn2c(-c3nn(Cc4ccccc4F)c4ncccc34)nn(C)c2=O)c(OC)c1
InChIInChI=1S/C25H23FN6O3/c1-30-25(33)31(14-17-10-11-18(34-2)13-21(17)35-3)24(29-30)22-19-8-6-12-27-23(19)32(28-22)15-16-7-4-5-9-20(16)26/h4-13H,14-15H2,1-3H3
InChIKeyQIFNBQHEJXBNNC-UHFFFAOYSA-N
XLogP3.25
TPSA88.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methyl-1,2,4-triazol-3-one (CID 59139551) is 4-[(2,4-dimethoxyphenyl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methyl-1,2,4-triazol-3-one is COc1ccc(Cn2c(-c3nn(Cc4ccccc4F)c4ncccc34)nn(C)c2=O)c(OC)c1.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is QIFNBQHEJXBNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3/c1-30-25(33)31(14-17-10-11-18(34-2)13-21(17)35-3)24(29-30)22-19-8-6-12-27-23(19)32(28-22)15-16-7-4-5-9-20(16)26/h4-13H,14-15H2,1-3H3.
What are the key properties of 4-[(2,4-dimethoxyphenyl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methyl-1,2,4-triazol-3-one?
4-[(2,4-dimethoxyphenyl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 474.50 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxyphenyl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 59139551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).