butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;N-[4-chloro-3-[[4-[(4-methylphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(3-methylphenoxy)butanamide;N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfinamoyloxy]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide

C100H113Cl8N17O13S — CID 136650099

About butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;N-[4-chloro-3-[[4-[(4-methylphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(3-methylphenoxy)butanamide;N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfinamoyloxy]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide

butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;N-[4-chloro-3-[[4-[(4-methylphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(3-methylphenoxy)butanamide;N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfinamoyloxy]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide (PubChem CID 136650099) has the molecular formula C100H113Cl8N17O13S and a molecular weight of 2076.80 g/mol. Its IUPAC name is butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;N-[4-chloro-3-[[4-[(4-methylphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(3-methylphenoxy)butanamide;N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfinamoyloxy]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide.

Molecular Properties

• Compound Name: butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;N-[4-chloro-3-[[4-[(4-methylphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(3-methylphenoxy)butanamide;N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfinamoyloxy]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide
• PubChem CID: 136650099
• Molecular Formula: C100H113Cl8N17O13S
• Molecular Weight: 2076.80 g/mol
• Exact Mass: 2071.59
• IUPAC Name: butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;N-[4-chloro-3-[[4-[(4-methylphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(3-methylphenoxy)butanamide;N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfinamoyloxy]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide
• SMILES: CCC(Oc1cccc(C)c1)C(=O)Nc1ccc(Cl)c(/N=C2\NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2/N=N/c2ccc(C)cc2)c1.CCCCCCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(OCCOCC)c(OS(=O)NCC(C)c2nc3c(Cl)c(C)[nH]n3n2)c1.CCCCOC(=O)C(CC(C)c1ccccc1)CC(C)(CC)C(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1n1cccn1
• InChI: InChI=1S/C34H47ClN6O6S.C33H28Cl4N6O3.C33H38Cl3N5O4/c1-7-9-10-11-12-29(46-27-15-13-22(3)19-23(27)4)34(42)37-26-14-16-28(45-18-17-44-8-2)30(20-26)47-48(43)36-21-24(5)32-38-33-31(35)25(6)39-41(33)40-32;1-4-28(46-23-7-5-6-19(3)14-23)32(44)38-22-12-13-24(35)27(17-22)39-31-29(41-40-21-10-8-18(2)9-11-21)33(45)43(42-31)30-25(36)15-20(34)16-26(30)37;1-5-7-16-45-31(43)23(17-21(3)22-12-9-8-10-13-22)20-33(4,6-2)32(44)38-29-28(40-15-11-14-37-40)30(42)41(39-29)27-25(35)18-24(34)19-26(27)36/h13-16,19-20,24,29,36,39H,7-12,17-18,21H2,1-6H3,(H,37,42);5-17,28-29H,4H2,1-3H3,(H,38,44)(H,39,42);8-15,18-19,21,23,28H,5-7,16-17,20H2,1-4H3,(H,38,39,44)/b;41-40+
• InChIKey: GAZIAFXAPDQOTO-HGWUKIQGSA-N
• XLogP: 24.03
• TPSA: 354.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 42
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2076.80
LogP ≤ 5	24.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;N-[4-chloro-3-[[4-[(4-methylphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(3-methylphenoxy)butanamide;N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfinamoyloxy]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide?

The IUPAC name of butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;N-[4-chloro-3-[[4-[(4-methylphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(3-methylphenoxy)butanamide;N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfinamoyloxy]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide (CID 136650099) is butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;N-[4-chloro-3-[[4-[(4-methylphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(3-methylphenoxy)butanamide;N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfinamoyloxy]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide.

What is the SMILES notation for butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;N-[4-chloro-3-[[4-[(4-methylphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(3-methylphenoxy)butanamide;N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfinamoyloxy]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide?

The canonical SMILES for butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;N-[4-chloro-3-[[4-[(4-methylphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(3-methylphenoxy)butanamide;N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfinamoyloxy]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide is CCC(Oc1cccc(C)c1)C(=O)Nc1ccc(Cl)c(/N=C2\NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2/N=N/c2ccc(C)cc2)c1.CCCCCCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(OCCOCC)c(OS(=O)NCC(C)c2nc3c(Cl)c(C)[nH]n3n2)c1.CCCCOC(=O)C(CC(C)c1ccccc1)CC(C)(CC)C(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1n1cccn1.

What is the InChIKey of butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;N-[4-chloro-3-[[4-[(4-methylphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(3-methylphenoxy)butanamide;N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfinamoyloxy]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide?

The InChIKey is GAZIAFXAPDQOTO-HGWUKIQGSA-N. The full InChI is InChI=1S/C34H47ClN6O6S.C33H28Cl4N6O3.C33H38Cl3N5O4/c1-7-9-10-11-12-29(46-27-15-13-22(3)19-23(27)4)34(42)37-26-14-16-28(45-18-17-44-8-2)30(20-26)47-48(43)36-21-24(5)32-38-33-31(35)25(6)39-41(33)40-32;1-4-28(46-23-7-5-6-19(3)14-23)32(44)38-22-12-13-24(35)27(17-22)39-31-29(41-40-21-10-8-18(2)9-11-21)33(45)43(42-31)30-25(36)15-20(34)16-26(30)37;1-5-7-16-45-31(43)23(17-21(3)22-12-9-8-10-13-22)20-33(4,6-2)32(44)38-29-28(40-15-11-14-37-40)30(42)41(39-29)27-25(35)18-24(34)19-26(27)36/h13-16,19-20,24,29,36,39H,7-12,17-18,21H2,1-6H3,(H,37,42);5-17,28-29H,4H2,1-3H3,(H,38,44)(H,39,42);8-15,18-19,21,23,28H,5-7,16-17,20H2,1-4H3,(H,38,39,44)/b;41-40+;.

What are the key properties of butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;N-[4-chloro-3-[[4-[(4-methylphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(3-methylphenoxy)butanamide;N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfinamoyloxy]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide?

butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;N-[4-chloro-3-[[4-[(4-methylphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(3-methylphenoxy)butanamide;N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfinamoyloxy]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide has a molecular weight of 2076.80 g/mol, XLogP of 24.03, 42 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;N-[4-chloro-3-[[4-[(4-methylphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(3-methylphenoxy)butanamide;N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfinamoyloxy]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide is sourced from PubChem (CID 136650099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).