2-(1H-benzimidazol-2-yl)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;ethyl 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazole-5-carboxylate;4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C96H91F9N20O10S — CID 167616605

About 2-(1H-benzimidazol-2-yl)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;ethyl 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazole-5-carboxylate;4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;ethyl 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazole-5-carboxylate;4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 167616605) has the molecular formula C96H91F9N20O10S and a molecular weight of 1887.96 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;ethyl 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazole-5-carboxylate;4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;ethyl 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazole-5-carboxylate;4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
• PubChem CID: 167616605
• Molecular Formula: C96H91F9N20O10S
• Molecular Weight: 1887.96 g/mol
• Exact Mass: 1886.68
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;ethyl 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazole-5-carboxylate;4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
• SMILES: CC(C)(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccncc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.CCOC(=O)c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1.CS(=O)(=O)N1CCC(Cc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.O=c1c(CCc2ccc(F)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1nc2ccncc2[nH]1
• InChI: InChI=1S/C27H31FN6O3.C24H17F4N5O.C24H24F3N5O3S.C21H19FN4O3/c1-27(2,3)37-26(36)33-14-11-18(12-15-33)23-20(9-6-17-4-7-19(28)8-5-17)24(35)34(32-23)25-30-21-10-13-29-16-22(21)31-25;25-17-8-1-14(2-9-17)3-10-18-21(15-4-6-16(7-5-15)24(26,27)28)32-33(22(18)34)23-30-19-11-12-29-13-20(19)31-23;1-36(34,35)31-12-10-15(11-13-31)14-18-21(16-6-8-17(9-7-16)24(25,26)27)30-32(22(18)33)23-28-19-4-2-3-5-20(19)29-23;1-2-29-20(28)18-15(12-9-13-7-10-14(22)11-8-13)19(27)26(25-18)21-23-16-5-3-4-6-17(16)24-21/h4-5,7-8,10,13,16,18,32H,6,9,11-12,14-15H2,1-3H3,(H,30,31);1-2,4-9,11-13,32H,3,10H2,(H,30,31);2-9,15,30H,10-14H2,1H3,(H,28,29);3-8,10-11,25H,2,9,12H2,1H3,(H,23,24)
• InChIKey: ABFJKKYQGXZKPD-UHFFFAOYSA-N
• XLogP: 16.61
• TPSA: 384.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1887.96
LogP ≤ 5	16.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;ethyl 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazole-5-carboxylate;4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;ethyl 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazole-5-carboxylate;4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 167616605) is 2-(1H-benzimidazol-2-yl)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;ethyl 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazole-5-carboxylate;4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;ethyl 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazole-5-carboxylate;4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;ethyl 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazole-5-carboxylate;4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is CC(C)(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccncc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.CCOC(=O)c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1.CS(=O)(=O)N1CCC(Cc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.O=c1c(CCc2ccc(F)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1nc2ccncc2[nH]1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;ethyl 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazole-5-carboxylate;4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?

The InChIKey is ABFJKKYQGXZKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3.C24H17F4N5O.C24H24F3N5O3S.C21H19FN4O3/c1-27(2,3)37-26(36)33-14-11-18(12-15-33)23-20(9-6-17-4-7-19(28)8-5-17)24(35)34(32-23)25-30-21-10-13-29-16-22(21)31-25;25-17-8-1-14(2-9-17)3-10-18-21(15-4-6-16(7-5-15)24(26,27)28)32-33(22(18)34)23-30-19-11-12-29-13-20(19)31-23;1-36(34,35)31-12-10-15(11-13-31)14-18-21(16-6-8-17(9-7-16)24(25,26)27)30-32(22(18)33)23-28-19-4-2-3-5-20(19)29-23;1-2-29-20(28)18-15(12-9-13-7-10-14(22)11-8-13)19(27)26(25-18)21-23-16-5-3-4-6-17(16)24-21/h4-5,7-8,10,13,16,18,32H,6,9,11-12,14-15H2,1-3H3,(H,30,31);1-2,4-9,11-13,32H,3,10H2,(H,30,31);2-9,15,30H,10-14H2,1H3,(H,28,29);3-8,10-11,25H,2,9,12H2,1H3,(H,23,24).

What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;ethyl 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazole-5-carboxylate;4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?

2-(1H-benzimidazol-2-yl)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;ethyl 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazole-5-carboxylate;4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 1887.96 g/mol, XLogP of 16.61, 21 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;tert-butyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;ethyl 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazole-5-carboxylate;4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 167616605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).