lithium;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanamide;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoic acid;hydroxide

C65H63F12LiN16O9 — CID 157283984

About lithium;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanamide;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoic acid;hydroxide

lithium;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanamide;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoic acid;hydroxide (PubChem CID 157283984) has the molecular formula C65H63F12LiN16O9 and a molecular weight of 1447.24 g/mol. Its IUPAC name is lithium;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanamide;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoic acid;hydroxide.

Molecular Properties

• Compound Name: lithium;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanamide;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoic acid;hydroxide
• PubChem CID: 157283984
• Molecular Formula: C65H63F12LiN16O9
• Molecular Weight: 1447.24 g/mol
• Exact Mass: 1446.49
• IUPAC Name: lithium;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanamide;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoic acid;hydroxide
• SMILES: CCOC(=O)CC(C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)n1nc(C(F)(F)F)cc1C.Cc1cc(C(F)(F)F)nn1C(CC(=O)O)C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1cc(C(F)(F)F)nn1C(CC(N)=O)C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.[Li+].[OH-]
• InChI: InChI=1S/C23H23F4N5O3.C21H20F4N6O2.C21H19F4N5O3.Li.H2O/c1-3-35-21(33)12-18(31-14(2)11-20(29-31)23(25,26)27)22(34)30-10-4-5-17-19(30)13-28-32(17)16-8-6-15(24)7-9-16;1-12-9-18(21(23,24)25)28-30(12)16(10-19(26)32)20(33)29-8-2-3-15-17(29)11-27-31(15)14-6-4-13(22)5-7-14;1-12-9-18(21(23,24)25)27-29(12)16(10-19(31)32)20(33)28-8-2-3-15-17(28)11-26-30(15)14-6-4-13(22)5-7-14;;/h6-9,11,13,18H,3-5,10,12H2,1-2H3;4-7,9,11,16H,2-3,8,10H2,1H3,(H2,26,32);4-7,9,11,16H,2-3,8,10H2,1H3,(H,31,32);;1H2/q;;;+1;/p-1
• InChIKey: AZZWNIZPXYZREO-UHFFFAOYSA-M
• XLogP: 7.30
• TPSA: 304.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1447.24
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of lithium;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanamide;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoic acid;hydroxide?

The IUPAC name of lithium;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanamide;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoic acid;hydroxide (CID 157283984) is lithium;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanamide;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoic acid;hydroxide.

What is the SMILES notation for lithium;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanamide;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoic acid;hydroxide?

The canonical SMILES for lithium;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanamide;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoic acid;hydroxide is CCOC(=O)CC(C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)n1nc(C(F)(F)F)cc1C.Cc1cc(C(F)(F)F)nn1C(CC(=O)O)C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1cc(C(F)(F)F)nn1C(CC(N)=O)C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.[Li+].[OH-].

What is the InChIKey of lithium;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanamide;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoic acid;hydroxide?

The InChIKey is AZZWNIZPXYZREO-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23F4N5O3.C21H20F4N6O2.C21H19F4N5O3.Li.H2O/c1-3-35-21(33)12-18(31-14(2)11-20(29-31)23(25,26)27)22(34)30-10-4-5-17-19(30)13-28-32(17)16-8-6-15(24)7-9-16;1-12-9-18(21(23,24)25)28-30(12)16(10-19(26)32)20(33)29-8-2-3-15-17(29)11-27-31(15)14-6-4-13(22)5-7-14;1-12-9-18(21(23,24)25)27-29(12)16(10-19(31)32)20(33)28-8-2-3-15-17(28)11-26-30(15)14-6-4-13(22)5-7-14;;/h6-9,11,13,18H,3-5,10,12H2,1-2H3;4-7,9,11,16H,2-3,8,10H2,1H3,(H2,26,32);4-7,9,11,16H,2-3,8,10H2,1H3,(H,31,32);;1H2/q;;;+1;/p-1.

What are the key properties of lithium;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanamide;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoic acid;hydroxide?

lithium;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanamide;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoic acid;hydroxide has a molecular weight of 1447.24 g/mol, XLogP of 7.30, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanamide;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoic acid;hydroxide is sourced from PubChem (CID 157283984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).