6-(4-bromophenyl)-3-methyl-1-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine

C17H12BrF3N7- — CID 2100903

About 6-(4-bromophenyl)-3-methyl-1-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine

6-(4-bromophenyl)-3-methyl-1-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine (PubChem CID 2100903) has the molecular formula C17H12BrF3N7- and a molecular weight of 451.23 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3-methyl-1-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine.

Molecular Properties

• Compound Name: 6-(4-bromophenyl)-3-methyl-1-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
• PubChem CID: 2100903
• Molecular Formula: C17H12BrF3N7-
• Molecular Weight: 451.23 g/mol
• Exact Mass: 450.03
• IUPAC Name: 6-(4-bromophenyl)-3-methyl-1-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
• SMILES: Cc1nn(CCc2nnn[n-]2)c2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c12
• InChI: InChI=1S/C17H12BrF3N7/c1-9-15-12(17(19,20)21)8-13(10-2-4-11(18)5-3-10)22-16(15)28(25-9)7-6-14-23-26-27-24-14/h2-5,8H,6-7H2,1H3/q-1
• InChIKey: RKGMYJNWPWNCPY-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 83.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.23
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-3-methyl-1-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?

The IUPAC name of 6-(4-bromophenyl)-3-methyl-1-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine (CID 2100903) is 6-(4-bromophenyl)-3-methyl-1-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine.

What is the SMILES notation for 6-(4-bromophenyl)-3-methyl-1-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?

The canonical SMILES for 6-(4-bromophenyl)-3-methyl-1-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine is Cc1nn(CCc2nnn[n-]2)c2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c12.

What is the InChIKey of 6-(4-bromophenyl)-3-methyl-1-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?

The InChIKey is RKGMYJNWPWNCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N7/c1-9-15-12(17(19,20)21)8-13(10-2-4-11(18)5-3-10)22-16(15)28(25-9)7-6-14-23-26-27-24-14/h2-5,8H,6-7H2,1H3/q-1.

What are the key properties of 6-(4-bromophenyl)-3-methyl-1-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?

6-(4-bromophenyl)-3-methyl-1-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine has a molecular weight of 451.23 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromophenyl)-3-methyl-1-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 2100903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).