3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethoxy)-1H-pyrazolo[3,4-c]pyridine

C20H17F3N6O2 — CID 171503706

About 3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethoxy)-1H-pyrazolo[3,4-c]pyridine

3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethoxy)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 171503706) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is 3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethoxy)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethoxy)-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 171503706
• Molecular Formula: C20H17F3N6O2
• Molecular Weight: 430.39 g/mol
• Exact Mass: 430.14
• IUPAC Name: 3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethoxy)-1H-pyrazolo[3,4-c]pyridine
• SMILES: Cn1cnnc1CC1(c2cccc(-c3n[nH]c4cnc(OC(F)(F)F)cc34)c2)COC1
• InChI: InChI=1S/C20H17F3N6O2/c1-29-11-25-27-16(29)7-19(9-30-10-19)13-4-2-3-12(5-13)18-14-6-17(31-20(21,22)23)24-8-15(14)26-28-18/h2-6,8,11H,7,9-10H2,1H3,(H,26,28)
• InChIKey: FBZNFCCMFVNTBL-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.39
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethoxy)-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethoxy)-1H-pyrazolo[3,4-c]pyridine (CID 171503706) is 3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethoxy)-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethoxy)-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethoxy)-1H-pyrazolo[3,4-c]pyridine is Cn1cnnc1CC1(c2cccc(-c3n[nH]c4cnc(OC(F)(F)F)cc34)c2)COC1.

What is the InChIKey of 3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethoxy)-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is FBZNFCCMFVNTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2/c1-29-11-25-27-16(29)7-19(9-30-10-19)13-4-2-3-12(5-13)18-14-6-17(31-20(21,22)23)24-8-15(14)26-28-18/h2-6,8,11H,7,9-10H2,1H3,(H,26,28).

What are the key properties of 3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethoxy)-1H-pyrazolo[3,4-c]pyridine?

3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethoxy)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 430.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethoxy)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 171503706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).