[3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone

C28H28ClF3N6O — CID 170124993

About [3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone

[3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone (PubChem CID 170124993) has the molecular formula C28H28ClF3N6O and a molecular weight of 557.02 g/mol. Its IUPAC name is [3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone.

Molecular Properties

• Compound Name: [3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone
• PubChem CID: 170124993
• Molecular Formula: C28H28ClF3N6O
• Molecular Weight: 557.02 g/mol
• Exact Mass: 556.20
• IUPAC Name: [3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone
• SMILES: CCC1Cc2c(nn(C)c2-c2cccc(Cl)c2)C(CC)N1C(=O)c1nc(C)n(-c2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C28H28ClF3N6O/c1-5-20-15-22-24(34-36(4)25(22)17-9-7-11-19(29)13-17)23(6-2)37(20)27(39)26-33-16(3)38(35-26)21-12-8-10-18(14-21)28(30,31)32/h7-14,20,23H,5-6,15H2,1-4H3
• InChIKey: BUBCHDAAWPLHAB-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 68.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.02
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone?

The IUPAC name of [3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone (CID 170124993) is [3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone.

What is the SMILES notation for [3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone?

The canonical SMILES for [3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone is CCC1Cc2c(nn(C)c2-c2cccc(Cl)c2)C(CC)N1C(=O)c1nc(C)n(-c2cccc(C(F)(F)F)c2)n1.

What is the InChIKey of [3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone?

The InChIKey is BUBCHDAAWPLHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N6O/c1-5-20-15-22-24(34-36(4)25(22)17-9-7-11-19(29)13-17)23(6-2)37(20)27(39)26-33-16(3)38(35-26)21-12-8-10-18(14-21)28(30,31)32/h7-14,20,23H,5-6,15H2,1-4H3.

What are the key properties of [3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone?

[3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone has a molecular weight of 557.02 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 170124993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).