N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;N-[4-[5-[[2-acetamido-4-[di(propan-2-yl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;5-[[4-[2-aminoethynyl(octyl)amino]-2-(trifluoromethyl)phenyl]diazenyl]-3-propan-2-yl-1-(2,4,6-trifluorophenyl)pyrazole-4-carbonitrile;N-[4-[6-tert-butyl-7-[4-(2-ethoxyethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-(3-ethoxypropyl)benzamide

C148H190Cl4F6N30O7 — CID 91588425

About N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;N-[4-[5-[[2-acetamido-4-[di(propan-2-yl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;5-[[4-[2-aminoethynyl(octyl)amino]-2-(trifluoromethyl)phenyl]diazenyl]-3-propan-2-yl-1-(2,4,6-trifluorophenyl)pyrazole-4-carbonitrile;N-[4-[6-tert-butyl-7-[4-(2-ethoxyethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-(3-ethoxypropyl)benzamide

N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;N-[4-[5-[[2-acetamido-4-[di(propan-2-yl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;5-[[4-[2-aminoethynyl(octyl)amino]-2-(trifluoromethyl)phenyl]diazenyl]-3-propan-2-yl-1-(2,4,6-trifluorophenyl)pyrazole-4-carbonitrile;N-[4-[6-tert-butyl-7-[4-(2-ethoxyethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-(3-ethoxypropyl)benzamide (PubChem CID 91588425) has the molecular formula C148H190Cl4F6N30O7 and a molecular weight of 2757.15 g/mol. Its IUPAC name is N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;N-[4-[5-[[2-acetamido-4-[di(propan-2-yl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;5-[[4-[2-aminoethynyl(octyl)amino]-2-(trifluoromethyl)phenyl]diazenyl]-3-propan-2-yl-1-(2,4,6-trifluorophenyl)pyrazole-4-carbonitrile;N-[4-[6-tert-butyl-7-[4-(2-ethoxyethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-(3-ethoxypropyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;N-[4-[5-[[2-acetamido-4-[di(propan-2-yl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;5-[[4-[2-aminoethynyl(octyl)amino]-2-(trifluoromethyl)phenyl]diazenyl]-3-propan-2-yl-1-(2,4,6-trifluorophenyl)pyrazole-4-carbonitrile;N-[4-[6-tert-butyl-7-[4-(2-ethoxyethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-(3-ethoxypropyl)benzamide
• PubChem CID: 91588425
• Molecular Formula: C148H190Cl4F6N30O7
• Molecular Weight: 2757.15 g/mol
• Exact Mass: 2753.41
• IUPAC Name: N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;N-[4-[5-[[2-acetamido-4-[di(propan-2-yl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;5-[[4-[2-aminoethynyl(octyl)amino]-2-(trifluoromethyl)phenyl]diazenyl]-3-propan-2-yl-1-(2,4,6-trifluorophenyl)pyrazole-4-carbonitrile;N-[4-[6-tert-butyl-7-[4-(2-ethoxyethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-(3-ethoxypropyl)benzamide
• SMILES: CCCCC(CC)C(=O)Nc1cc(Cl)c(-n2nc(C(C)(C)C)c(C#N)c2/N=N/c2ccc(N(C(C)C)C(C)C)cc2NC(C)=O)c(Cl)c1.CCCCCCCCN(C#CN)c1ccc(/N=N/c2c(C#N)c(C(C)C)nn2-c2c(F)cc(F)cc2F)c(C(F)(F)F)c1.CCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2c(Cl)cc(NC(=O)C(CC)CCCC)cc2Cl)c(NC(C)=O)c1.CCOCCCc1ccccc1C(=O)Nc1ccc(-c2nc3n(n2)N=C(C(C)(C)C)/C3=N/c2ccc(NCCOCC)cc2)cc1
• InChI: InChI=1S/C46H68Cl2N8O2.C36H48Cl2N8O2.C36H43N7O3.C30H31F6N7/c1-9-13-16-18-20-22-27-55(28-23-21-19-17-14-10-2)36-25-26-40(41(31-36)50-33(5)57)52-53-44-37(32-49)43(46(6,7)8)54-56(44)42-38(47)29-35(30-39(42)48)51-45(58)34(12-4)24-15-11-3;1-11-13-14-24(12-2)35(48)41-25-17-28(37)32(29(38)18-25)46-34(27(20-39)33(44-46)36(8,9)10)43-42-30-16-15-26(19-31(30)40-23(7)47)45(21(3)4)22(5)6;1-6-45-23-10-12-25-11-8-9-13-30(25)35(44)39-29-16-14-26(15-17-29)33-40-34-31(32(36(3,4)5)41-43(34)42-33)38-28-20-18-27(19-21-28)37-22-24-46-7-2;1-4-5-6-7-8-9-13-42(14-12-37)21-10-11-26(23(17-21)30(34,35)36)39-40-29-22(18-38)27(19(2)3)41-43(29)28-24(32)15-20(31)16-25(28)33/h25-26,29-31,34H,9-24,27-28H2,1-8H3,(H,50,57)(H,51,58);15-19,21-22,24H,11-14H2,1-10H3,(H,40,47)(H,41,48);8-9,11,13-21,37H,6-7,10,12,22-24H2,1-5H3,(H,39,44);10-11,15-17,19H,4-9,13,37H2,1-3H3/b53-52+;43-42+;38-31-;40-39+
• InChIKey: QAICVORTNJZXHL-GJEMXSIWSA-N
• XLogP: 40.67
• TPSA: 466.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 64
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2757.15
LogP ≤ 5	40.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

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': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;N-[4-[5-[[2-acetamido-4-[di(propan-2-yl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;5-[[4-[2-aminoethynyl(octyl)amino]-2-(trifluoromethyl)phenyl]diazenyl]-3-propan-2-yl-1-(2,4,6-trifluorophenyl)pyrazole-4-carbonitrile;N-[4-[6-tert-butyl-7-[4-(2-ethoxyethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-(3-ethoxypropyl)benzamide?

The IUPAC name of N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;N-[4-[5-[[2-acetamido-4-[di(propan-2-yl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;5-[[4-[2-aminoethynyl(octyl)amino]-2-(trifluoromethyl)phenyl]diazenyl]-3-propan-2-yl-1-(2,4,6-trifluorophenyl)pyrazole-4-carbonitrile;N-[4-[6-tert-butyl-7-[4-(2-ethoxyethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-(3-ethoxypropyl)benzamide (CID 91588425) is N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;N-[4-[5-[[2-acetamido-4-[di(propan-2-yl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;5-[[4-[2-aminoethynyl(octyl)amino]-2-(trifluoromethyl)phenyl]diazenyl]-3-propan-2-yl-1-(2,4,6-trifluorophenyl)pyrazole-4-carbonitrile;N-[4-[6-tert-butyl-7-[4-(2-ethoxyethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-(3-ethoxypropyl)benzamide.

What is the SMILES notation for N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;N-[4-[5-[[2-acetamido-4-[di(propan-2-yl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;5-[[4-[2-aminoethynyl(octyl)amino]-2-(trifluoromethyl)phenyl]diazenyl]-3-propan-2-yl-1-(2,4,6-trifluorophenyl)pyrazole-4-carbonitrile;N-[4-[6-tert-butyl-7-[4-(2-ethoxyethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-(3-ethoxypropyl)benzamide?

The canonical SMILES for N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;N-[4-[5-[[2-acetamido-4-[di(propan-2-yl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;5-[[4-[2-aminoethynyl(octyl)amino]-2-(trifluoromethyl)phenyl]diazenyl]-3-propan-2-yl-1-(2,4,6-trifluorophenyl)pyrazole-4-carbonitrile;N-[4-[6-tert-butyl-7-[4-(2-ethoxyethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-(3-ethoxypropyl)benzamide is CCCCC(CC)C(=O)Nc1cc(Cl)c(-n2nc(C(C)(C)C)c(C#N)c2/N=N/c2ccc(N(C(C)C)C(C)C)cc2NC(C)=O)c(Cl)c1.CCCCCCCCN(C#CN)c1ccc(/N=N/c2c(C#N)c(C(C)C)nn2-c2c(F)cc(F)cc2F)c(C(F)(F)F)c1.CCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2c(Cl)cc(NC(=O)C(CC)CCCC)cc2Cl)c(NC(C)=O)c1.CCOCCCc1ccccc1C(=O)Nc1ccc(-c2nc3n(n2)N=C(C(C)(C)C)/C3=N/c2ccc(NCCOCC)cc2)cc1.

What is the InChIKey of N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;N-[4-[5-[[2-acetamido-4-[di(propan-2-yl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;5-[[4-[2-aminoethynyl(octyl)amino]-2-(trifluoromethyl)phenyl]diazenyl]-3-propan-2-yl-1-(2,4,6-trifluorophenyl)pyrazole-4-carbonitrile;N-[4-[6-tert-butyl-7-[4-(2-ethoxyethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-(3-ethoxypropyl)benzamide?

The InChIKey is QAICVORTNJZXHL-GJEMXSIWSA-N. The full InChI is InChI=1S/C46H68Cl2N8O2.C36H48Cl2N8O2.C36H43N7O3.C30H31F6N7/c1-9-13-16-18-20-22-27-55(28-23-21-19-17-14-10-2)36-25-26-40(41(31-36)50-33(5)57)52-53-44-37(32-49)43(46(6,7)8)54-56(44)42-38(47)29-35(30-39(42)48)51-45(58)34(12-4)24-15-11-3;1-11-13-14-24(12-2)35(48)41-25-17-28(37)32(29(38)18-25)46-34(27(20-39)33(44-46)36(8,9)10)43-42-30-16-15-26(19-31(30)40-23(7)47)45(21(3)4)22(5)6;1-6-45-23-10-12-25-11-8-9-13-30(25)35(44)39-29-16-14-26(15-17-29)33-40-34-31(32(36(3,4)5)41-43(34)42-33)38-28-20-18-27(19-21-28)37-22-24-46-7-2;1-4-5-6-7-8-9-13-42(14-12-37)21-10-11-26(23(17-21)30(34,35)36)39-40-29-22(18-38)27(19(2)3)41-43(29)28-24(32)15-20(31)16-25(28)33/h25-26,29-31,34H,9-24,27-28H2,1-8H3,(H,50,57)(H,51,58);15-19,21-22,24H,11-14H2,1-10H3,(H,40,47)(H,41,48);8-9,11,13-21,37H,6-7,10,12,22-24H2,1-5H3,(H,39,44);10-11,15-17,19H,4-9,13,37H2,1-3H3/b53-52+;43-42+;38-31-;40-39+.

What are the key properties of N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;N-[4-[5-[[2-acetamido-4-[di(propan-2-yl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;5-[[4-[2-aminoethynyl(octyl)amino]-2-(trifluoromethyl)phenyl]diazenyl]-3-propan-2-yl-1-(2,4,6-trifluorophenyl)pyrazole-4-carbonitrile;N-[4-[6-tert-butyl-7-[4-(2-ethoxyethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-(3-ethoxypropyl)benzamide?

N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;N-[4-[5-[[2-acetamido-4-[di(propan-2-yl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;5-[[4-[2-aminoethynyl(octyl)amino]-2-(trifluoromethyl)phenyl]diazenyl]-3-propan-2-yl-1-(2,4,6-trifluorophenyl)pyrazole-4-carbonitrile;N-[4-[6-tert-butyl-7-[4-(2-ethoxyethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-(3-ethoxypropyl)benzamide has a molecular weight of 2757.15 g/mol, XLogP of 40.67, 64 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;N-[4-[5-[[2-acetamido-4-[di(propan-2-yl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide;5-[[4-[2-aminoethynyl(octyl)amino]-2-(trifluoromethyl)phenyl]diazenyl]-3-propan-2-yl-1-(2,4,6-trifluorophenyl)pyrazole-4-carbonitrile;N-[4-[6-tert-butyl-7-[4-(2-ethoxyethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-(3-ethoxypropyl)benzamide is sourced from PubChem (CID 91588425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).