4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one;molecular hydrogen

C97H107F5N16O12S — CID 162194401

About 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one;molecular hydrogen

4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one;molecular hydrogen (PubChem CID 162194401) has the molecular formula C97H107F5N16O12S and a molecular weight of 1816.08 g/mol. Its IUPAC name is 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one;molecular hydrogen
• PubChem CID: 162194401
• Molecular Formula: C97H107F5N16O12S
• Molecular Weight: 1816.08 g/mol
• Exact Mass: 1814.79
• IUPAC Name: 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one;molecular hydrogen
• SMILES: Cc1c(CN(CCc2ccc(S(C)(=O)=O)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C.Cc1c(CN(CCc2ccc([N+](=O)[O-])cc2)C2CCN(C(=O)c3ccccn3)CC2)c(=O)n(-c2ccc(F)cc2)n1C.Cc1ccnc(C)c1C(=O)N1CCC(N(CCc2ccc([N+](=O)[O-])cc2)Cc2c(C)n(C)n(-c3ccc(F)cc3)c2=O)CC1.[H][H]
• InChI: InChI=1S/C33H35F3N4O4S.C33H37FN6O4.C31H33FN6O4.H2/c1-22-28(32(41)40(37(22)2)26-11-9-24(34)10-12-26)21-39(18-15-23-7-13-27(14-8-23)45(3,43)44)25-16-19-38(20-17-25)33(42)31-29(35)5-4-6-30(31)36;1-22-13-17-35-23(2)31(22)33(42)37-19-15-27(16-20-37)38(18-14-25-5-9-29(10-6-25)40(43)44)21-30-24(3)36(4)39(32(30)41)28-11-7-26(34)8-12-28;1-22-28(30(39)37(34(22)2)26-12-8-24(32)9-13-26)21-36(18-14-23-6-10-27(11-7-23)38(41)42)25-15-19-35(20-16-25)31(40)29-5-3-4-17-33-29;/h4-14,25H,15-21H2,1-3H3;5-13,17,27H,14-16,18-21H2,1-4H3;3-13,17,25H,14-16,18-21H2,1-2H3;1H
• InChIKey: NKKBZFGYYKHQIV-UHFFFAOYSA-N
• XLogP: 14.07
• TPSA: 297.64 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1816.08
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one;molecular hydrogen?

The IUPAC name of 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one;molecular hydrogen (CID 162194401) is 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one;molecular hydrogen.

What is the SMILES notation for 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one;molecular hydrogen?

The canonical SMILES for 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one;molecular hydrogen is Cc1c(CN(CCc2ccc(S(C)(=O)=O)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C.Cc1c(CN(CCc2ccc([N+](=O)[O-])cc2)C2CCN(C(=O)c3ccccn3)CC2)c(=O)n(-c2ccc(F)cc2)n1C.Cc1ccnc(C)c1C(=O)N1CCC(N(CCc2ccc([N+](=O)[O-])cc2)Cc2c(C)n(C)n(-c3ccc(F)cc3)c2=O)CC1.[H][H].

What is the InChIKey of 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one;molecular hydrogen?

The InChIKey is NKKBZFGYYKHQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O4S.C33H37FN6O4.C31H33FN6O4.H2/c1-22-28(32(41)40(37(22)2)26-11-9-24(34)10-12-26)21-39(18-15-23-7-13-27(14-8-23)45(3,43)44)25-16-19-38(20-17-25)33(42)31-29(35)5-4-6-30(31)36;1-22-13-17-35-23(2)31(22)33(42)37-19-15-27(16-20-37)38(18-14-25-5-9-29(10-6-25)40(43)44)21-30-24(3)36(4)39(32(30)41)28-11-7-26(34)8-12-28;1-22-28(30(39)37(34(22)2)26-12-8-24(32)9-13-26)21-36(18-14-23-6-10-27(11-7-23)38(41)42)25-15-19-35(20-16-25)31(40)29-5-3-4-17-33-29;/h4-14,25H,15-21H2,1-3H3;5-13,17,27H,14-16,18-21H2,1-4H3;3-13,17,25H,14-16,18-21H2,1-2H3;1H.

What are the key properties of 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one;molecular hydrogen?

4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one;molecular hydrogen has a molecular weight of 1816.08 g/mol, XLogP of 14.07, 27 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[1-(2,6-difluorobenzoyl)piperidin-4-yl]-[2-(4-methylsulfonylphenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;4-[[[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-[2-(4-nitrophenyl)ethyl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one;2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one;molecular hydrogen is sourced from PubChem (CID 162194401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).