2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one

C98H121F3N22O14S3 — CID 167625604

About 2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one (PubChem CID 167625604) has the molecular formula C98H121F3N22O14S3 and a molecular weight of 1984.38 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one
• PubChem CID: 167625604
• Molecular Formula: C98H121F3N22O14S3
• Molecular Weight: 1984.38 g/mol
• Exact Mass: 1982.85
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one
• SMILES: CN(C)C(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCC2CCOCC2)CC1.CN(C)S(=O)(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCC2CCOCC2)CC1.CS(=O)(=O)c1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCC2CCN(CC(F)(F)F)CC2)cc1.CS(=O)(=O)c1cccc(-c2[nH]n(-c3nc4ncccc4[nH]3)c(=O)c2CCC2CCOCC2)c1
• InChI: InChI=1S/C26H28F3N5O3S.C25H34N6O3.C24H34N6O4S.C23H25N5O4S/c1-38(36,37)19-9-7-18(8-10-19)23-20(11-6-17-12-14-33(15-13-17)16-26(27,28)29)24(35)34(32-23)25-30-21-4-2-3-5-22(21)31-25;1-29(2)25(33)30-13-9-18(10-14-30)22-19(8-7-17-11-15-34-16-12-17)23(32)31(28-22)24-26-20-5-3-4-6-21(20)27-24;1-28(2)35(32,33)29-13-9-18(10-14-29)22-19(8-7-17-11-15-34-16-12-17)23(31)30(27-22)24-25-20-5-3-4-6-21(20)26-24;1-33(30,31)17-5-2-4-16(14-17)20-18(8-7-15-9-12-32-13-10-15)22(29)28(27-20)23-25-19-6-3-11-24-21(19)26-23/h2-5,7-10,17,32H,6,11-16H2,1H3,(H,30,31);3-6,17-18,28H,7-16H2,1-2H3,(H,26,27);3-6,17-18,27H,7-16H2,1-2H3,(H,25,26);2-6,11,14-15,27H,7-10,12-13H2,1H3,(H,24,25,26)
• InChIKey: VCFTXVOXSQAXTC-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 442.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1984.38
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one (CID 167625604) is 2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one is CN(C)C(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCC2CCOCC2)CC1.CN(C)S(=O)(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCC2CCOCC2)CC1.CS(=O)(=O)c1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCC2CCN(CC(F)(F)F)CC2)cc1.CS(=O)(=O)c1cccc(-c2[nH]n(-c3nc4ncccc4[nH]3)c(=O)c2CCC2CCOCC2)c1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?

The InChIKey is VCFTXVOXSQAXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3S.C25H34N6O3.C24H34N6O4S.C23H25N5O4S/c1-38(36,37)19-9-7-18(8-10-19)23-20(11-6-17-12-14-33(15-13-17)16-26(27,28)29)24(35)34(32-23)25-30-21-4-2-3-5-22(21)31-25;1-29(2)25(33)30-13-9-18(10-14-30)22-19(8-7-17-11-15-34-16-12-17)23(32)31(28-22)24-26-20-5-3-4-6-21(20)27-24;1-28(2)35(32,33)29-13-9-18(10-14-29)22-19(8-7-17-11-15-34-16-12-17)23(31)30(27-22)24-25-20-5-3-4-6-21(20)26-24;1-33(30,31)17-5-2-4-16(14-17)20-18(8-7-15-9-12-32-13-10-15)22(29)28(27-20)23-25-19-6-3-11-24-21(19)26-23/h2-5,7-10,17,32H,6,11-16H2,1H3,(H,30,31);3-6,17-18,28H,7-16H2,1-2H3,(H,26,27);3-6,17-18,27H,7-16H2,1-2H3,(H,25,26);2-6,11,14-15,27H,7-10,12-13H2,1H3,(H,24,25,26).

What are the key properties of 2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?

2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one has a molecular weight of 1984.38 g/mol, XLogP of 12.83, 25 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 167625604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).