tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(3-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-methyl-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

C110H140N20O17S2 — CID 167545601

About tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(3-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-methyl-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(3-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-methyl-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 167545601) has the molecular formula C110H140N20O17S2 and a molecular weight of 2078.59 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(3-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-methyl-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(3-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-methyl-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 167545601
• Molecular Formula: C110H140N20O17S2
• Molecular Weight: 2078.59 g/mol
• Exact Mass: 2077.01
• IUPAC Name: tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(3-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-methyl-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CCc2c(-c3ccc(S(C)(=O)=O)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.CC(C)(C)OC(=O)N1CCC(CCc2c(-c3cccc(S(C)(=O)=O)c3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.Cc1ccc2nc(-n3[nH]c(C4CC4)c(CCC4CCN(C(=O)C(C)(C)O)CC4)c3=O)[nH]c2c1.Cc1ccc2nc(-n3[nH]c(C4CCN(C(=O)OC(C)C)CC4)c(CCC4CCOCC4)c3=O)[nH]c2c1
• InChI: InChI=1S/2C29H35N5O5S.C27H37N5O4.C25H33N5O3/c1-29(2,3)39-28(36)33-16-14-19(15-17-33)12-13-22-25(20-8-7-9-21(18-20)40(4,37)38)32-34(26(22)35)27-30-23-10-5-6-11-24(23)31-27;1-29(2,3)39-28(36)33-17-15-19(16-18-33)9-14-22-25(20-10-12-21(13-11-20)40(4,37)38)32-34(26(22)35)27-30-23-7-5-6-8-24(23)31-27;1-17(2)36-27(34)31-12-8-20(9-13-31)24-21(6-5-19-10-14-35-15-11-19)25(33)32(30-24)26-28-22-7-4-18(3)16-23(22)29-26;1-15-4-9-19-20(14-15)27-24(26-19)30-22(31)18(21(28-30)17-6-7-17)8-5-16-10-12-29(13-11-16)23(32)25(2,3)33/h5-11,18-19,32H,12-17H2,1-4H3,(H,30,31);5-8,10-13,19,32H,9,14-18H2,1-4H3,(H,30,31);4,7,16-17,19-20,30H,5-6,8-15H2,1-3H3,(H,28,29);4,9,14,16-17,28,33H,5-8,10-13H2,1-3H3,(H,26,27)
• InChIKey: MIYTXPANYJFNNN-UHFFFAOYSA-N
• XLogP: 16.99
• TPSA: 472.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2078.59
LogP ≤ 5	16.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(3-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-methyl-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(3-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-methyl-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 167545601) is tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(3-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-methyl-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 tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(3-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-methyl-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(3-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-methyl-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCc2c(-c3ccc(S(C)(=O)=O)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.CC(C)(C)OC(=O)N1CCC(CCc2c(-c3cccc(S(C)(=O)=O)c3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.Cc1ccc2nc(-n3[nH]c(C4CC4)c(CCC4CCN(C(=O)C(C)(C)O)CC4)c3=O)[nH]c2c1.Cc1ccc2nc(-n3[nH]c(C4CCN(C(=O)OC(C)C)CC4)c(CCC4CCOCC4)c3=O)[nH]c2c1.

What is the InChIKey of tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(3-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-methyl-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The InChIKey is MIYTXPANYJFNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H35N5O5S.C27H37N5O4.C25H33N5O3/c1-29(2,3)39-28(36)33-16-14-19(15-17-33)12-13-22-25(20-8-7-9-21(18-20)40(4,37)38)32-34(26(22)35)27-30-23-10-5-6-11-24(23)31-27;1-29(2,3)39-28(36)33-17-15-19(16-18-33)9-14-22-25(20-10-12-21(13-11-20)40(4,37)38)32-34(26(22)35)27-30-23-7-5-6-8-24(23)31-27;1-17(2)36-27(34)31-12-8-20(9-13-31)24-21(6-5-19-10-14-35-15-11-19)25(33)32(30-24)26-28-22-7-4-18(3)16-23(22)29-26;1-15-4-9-19-20(14-15)27-24(26-19)30-22(31)18(21(28-30)17-6-7-17)8-5-16-10-12-29(13-11-16)23(32)25(2,3)33/h5-11,18-19,32H,12-17H2,1-4H3,(H,30,31);5-8,10-13,19,32H,9,14-18H2,1-4H3,(H,30,31);4,7,16-17,19-20,30H,5-6,8-15H2,1-3H3,(H,28,29);4,9,14,16-17,28,33H,5-8,10-13H2,1-3H3,(H,26,27).

What are the key properties of tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(3-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-methyl-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(3-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-methyl-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 2078.59 g/mol, XLogP of 16.99, 24 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(3-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;5-cyclopropyl-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-methyl-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167545601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).