4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

C105H121F5N20O12S — CID 167626747

About 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 167626747) has the molecular formula C105H121F5N20O12S and a molecular weight of 1982.31 g/mol. Its IUPAC name is 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 167626747
• Molecular Formula: C105H121F5N20O12S
• Molecular Weight: 1982.31 g/mol
• Exact Mass: 1980.91
• IUPAC Name: 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
• SMILES: CC(=O)N1CCC(Cc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.CC(C)COC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.CC(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCC2CCOCC2)CC1.CN(C)S(=O)(=O)N1CCC(c2[nH]n(C3=Nc4ccccc4C3)c(=O)c2CCc2ccc(F)cc2)CC1
• InChI: InChI=1S/C28H32FN5O3.C26H30FN5O3S.C26H35N5O4.C25H24F3N5O2/c1-18(2)17-37-28(36)33-15-13-20(14-16-33)25-22(12-9-19-7-10-21(29)11-8-19)26(35)34(32-25)27-30-23-5-3-4-6-24(23)31-27;1-30(2)36(34,35)31-15-13-19(14-16-31)25-22(12-9-18-7-10-21(27)11-8-18)26(33)32(29-25)24-17-20-5-3-4-6-23(20)28-24;1-17(2)35-26(33)30-13-9-19(10-14-30)23-20(8-7-18-11-15-34-16-12-18)24(32)31(29-23)25-27-21-5-3-4-6-22(21)28-25;1-15(34)32-12-10-16(11-13-32)14-19-22(17-6-8-18(9-7-17)25(26,27)28)31-33(23(19)35)24-29-20-4-2-3-5-21(20)30-24/h3-8,10-11,18,20,32H,9,12-17H2,1-2H3,(H,30,31);3-8,10-11,19,29H,9,12-17H2,1-2H3;3-6,17-19,29H,7-16H2,1-2H3,(H,27,28);2-9,16,31H,10-14H2,1H3,(H,29,30)
• InChIKey: QXSXMEUNIDNPFL-UHFFFAOYSA-N
• XLogP: 16.81
• TPSA: 378.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1982.31
LogP ≤ 5	16.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 167626747) is 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(=O)N1CCC(Cc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.CC(C)COC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.CC(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCC2CCOCC2)CC1.CN(C)S(=O)(=O)N1CCC(c2[nH]n(C3=Nc4ccccc4C3)c(=O)c2CCc2ccc(F)cc2)CC1.

What is the InChIKey of 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The InChIKey is QXSXMEUNIDNPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O3.C26H30FN5O3S.C26H35N5O4.C25H24F3N5O2/c1-18(2)17-37-28(36)33-15-13-20(14-16-33)25-22(12-9-19-7-10-21(29)11-8-19)26(35)34(32-25)27-30-23-5-3-4-6-24(23)31-27;1-30(2)36(34,35)31-15-13-19(14-16-31)25-22(12-9-18-7-10-21(27)11-8-18)26(33)32(29-25)24-17-20-5-3-4-6-23(20)28-24;1-17(2)35-26(33)30-13-9-19(10-14-30)23-20(8-7-18-11-15-34-16-12-18)24(32)31(29-23)25-27-21-5-3-4-6-22(21)28-25;1-15(34)32-12-10-16(11-13-32)14-19-22(17-6-8-18(9-7-17)25(26,27)28)31-33(23(19)35)24-29-20-4-2-3-5-21(20)30-24/h3-8,10-11,18,20,32H,9,12-17H2,1-2H3,(H,30,31);3-8,10-11,19,29H,9,12-17H2,1-2H3;3-6,17-19,29H,7-16H2,1-2H3,(H,27,28);2-9,16,31H,10-14H2,1H3,(H,29,30).

What are the key properties of 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 1982.31 g/mol, XLogP of 16.81, 23 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-indol-2-yl)-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167626747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).