4-(2-fluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;4-[5-fluoro-2-(trifluoromethoxy)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

C39H33F11N6O3 — CID 144606912

About 4-(2-fluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;4-[5-fluoro-2-(trifluoromethoxy)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

4-(2-fluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;4-[5-fluoro-2-(trifluoromethoxy)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 144606912) has the molecular formula C39H33F11N6O3 and a molecular weight of 842.71 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;4-[5-fluoro-2-(trifluoromethoxy)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

• Compound Name: 4-(2-fluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;4-[5-fluoro-2-(trifluoromethoxy)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
• PubChem CID: 144606912
• Molecular Formula: C39H33F11N6O3
• Molecular Weight: 842.71 g/mol
• Exact Mass: 842.24
• IUPAC Name: 4-(2-fluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;4-[5-fluoro-2-(trifluoromethoxy)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C(F)(F)F)c1C2c1cc(F)ccc1OC(F)(F)F.CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C(F)(F)F)c1C2c1ccccc1F
• InChI: InChI=1S/C20H16F7N3O2.C19H17F4N3O/c1-18(2)6-10-14(11(31)7-18)13(15-16(19(22,23)24)29-30-17(15)28-10)9-5-8(21)3-4-12(9)32-20(25,26)27;1-18(2)7-11-14(12(27)8-18)13(9-5-3-4-6-10(9)20)15-16(19(21,22)23)25-26-17(15)24-11/h3-5,13H,6-7H2,1-2H3,(H2,28,29,30);3-6,13H,7-8H2,1-2H3,(H2,24,25,26)
• InChIKey: RQXLYHKMMNYKFG-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 124.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.71
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;4-[5-fluoro-2-(trifluoromethoxy)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?

The IUPAC name of 4-(2-fluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;4-[5-fluoro-2-(trifluoromethoxy)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (CID 144606912) is 4-(2-fluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;4-[5-fluoro-2-(trifluoromethoxy)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.

What is the SMILES notation for 4-(2-fluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;4-[5-fluoro-2-(trifluoromethoxy)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?

The canonical SMILES for 4-(2-fluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;4-[5-fluoro-2-(trifluoromethoxy)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C(F)(F)F)c1C2c1cc(F)ccc1OC(F)(F)F.CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C(F)(F)F)c1C2c1ccccc1F.

What is the InChIKey of 4-(2-fluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;4-[5-fluoro-2-(trifluoromethoxy)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?

The InChIKey is RQXLYHKMMNYKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F7N3O2.C19H17F4N3O/c1-18(2)6-10-14(11(31)7-18)13(15-16(19(22,23)24)29-30-17(15)28-10)9-5-8(21)3-4-12(9)32-20(25,26)27;1-18(2)7-11-14(12(27)8-18)13(9-5-3-4-6-10(9)20)15-16(19(21,22)23)25-26-17(15)24-11/h3-5,13H,6-7H2,1-2H3,(H2,28,29,30);3-6,13H,7-8H2,1-2H3,(H2,24,25,26).

What are the key properties of 4-(2-fluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;4-[5-fluoro-2-(trifluoromethoxy)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?

4-(2-fluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;4-[5-fluoro-2-(trifluoromethoxy)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 842.71 g/mol, XLogP of 10.44, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-fluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;4-[5-fluoro-2-(trifluoromethoxy)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 144606912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).