1-[1-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid

C38H38Cl2F6N12O3 — CID 158398140

About 1-[1-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid

1-[1-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid (PubChem CID 158398140) has the molecular formula C38H38Cl2F6N12O3 and a molecular weight of 895.70 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 1-[1-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid
• PubChem CID: 158398140
• Molecular Formula: C38H38Cl2F6N12O3
• Molecular Weight: 895.70 g/mol
• Exact Mass: 894.25
• IUPAC Name: 1-[1-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid
• SMILES: Cc1nc(C(F)(F)F)nn1C(C)C(=O)N1CCCc2c1cnn2-c1ccc(Cl)cc1.Cc1nc(C(F)(F)F)nn1C(C)C(=O)O.Clc1ccc(-n2ncc3c2CCCN3)cc1
• InChI: InChI=1S/C19H18ClF3N6O.C12H12ClN3.C7H8F3N3O2/c1-11(28-12(2)25-18(26-28)19(21,22)23)17(30)27-9-3-4-15-16(27)10-24-29(15)14-7-5-13(20)6-8-14;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-3(5(14)15)13-4(2)11-6(12-13)7(8,9)10/h5-8,10-11H,3-4,9H2,1-2H3;3-6,8,14H,1-2,7H2;3H,1-2H3,(H,14,15)
• InChIKey: GXTPHZPZWVWYDJ-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 166.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.70
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid?

The IUPAC name of 1-[1-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid (CID 158398140) is 1-[1-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid.

What is the SMILES notation for 1-[1-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid?

The canonical SMILES for 1-[1-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid is Cc1nc(C(F)(F)F)nn1C(C)C(=O)N1CCCc2c1cnn2-c1ccc(Cl)cc1.Cc1nc(C(F)(F)F)nn1C(C)C(=O)O.Clc1ccc(-n2ncc3c2CCCN3)cc1.

What is the InChIKey of 1-[1-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid?

The InChIKey is GXTPHZPZWVWYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N6O.C12H12ClN3.C7H8F3N3O2/c1-11(28-12(2)25-18(26-28)19(21,22)23)17(30)27-9-3-4-15-16(27)10-24-29(15)14-7-5-13(20)6-8-14;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-3(5(14)15)13-4(2)11-6(12-13)7(8,9)10/h5-8,10-11H,3-4,9H2,1-2H3;3-6,8,14H,1-2,7H2;3H,1-2H3,(H,14,15).

What are the key properties of 1-[1-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid?

1-[1-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid has a molecular weight of 895.70 g/mol, XLogP of 8.12, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propan-1-one;1-(4-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid is sourced from PubChem (CID 158398140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).