1-(2,4-dichlorophenyl)-4-[[[(E)-1-(dimethylamino)-2-nitroethenyl]amino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide

C33H30Cl2F3N7O3S — CID 174709536

About 1-(2,4-dichlorophenyl)-4-[[[(E)-1-(dimethylamino)-2-nitroethenyl]amino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-4-[[[(E)-1-(dimethylamino)-2-nitroethenyl]amino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide (PubChem CID 174709536) has the molecular formula C33H30Cl2F3N7O3S and a molecular weight of 732.62 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-[[[(E)-1-(dimethylamino)-2-nitroethenyl]amino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-4-[[[(E)-1-(dimethylamino)-2-nitroethenyl]amino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide
• PubChem CID: 174709536
• Molecular Formula: C33H30Cl2F3N7O3S
• Molecular Weight: 732.62 g/mol
• Exact Mass: 731.15
• IUPAC Name: 1-(2,4-dichlorophenyl)-4-[[[(E)-1-(dimethylamino)-2-nitroethenyl]amino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide
• SMILES: CN(C)/C(=C/[N+](=O)[O-])NCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#Cc2ccc(C(F)(F)F)cc2)s1
• InChI: InChI=1S/C33H30Cl2F3N7O3S/c1-42(2)29(20-44(47)48)39-19-25-30(32(46)41-43-16-4-3-5-17-43)40-45(27-14-11-23(34)18-26(27)35)31(25)28-15-13-24(49-28)12-8-21-6-9-22(10-7-21)33(36,37)38/h6-7,9-11,13-15,18,20,39H,3-5,16-17,19H2,1-2H3,(H,41,46)/b29-20+
• InChIKey: QSRPQLJXGABJPO-ZTKZIYFRSA-N
• XLogP: 7.18
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.62
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4-[[[(E)-1-(dimethylamino)-2-nitroethenyl]amino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-(2,4-dichlorophenyl)-4-[[[(E)-1-(dimethylamino)-2-nitroethenyl]amino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide (CID 174709536) is 1-(2,4-dichlorophenyl)-4-[[[(E)-1-(dimethylamino)-2-nitroethenyl]amino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-[[[(E)-1-(dimethylamino)-2-nitroethenyl]amino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide?

The canonical SMILES for 1-(2,4-dichlorophenyl)-4-[[[(E)-1-(dimethylamino)-2-nitroethenyl]amino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide is CN(C)/C(=C/[N+](=O)[O-])NCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#Cc2ccc(C(F)(F)F)cc2)s1.

What is the InChIKey of 1-(2,4-dichlorophenyl)-4-[[[(E)-1-(dimethylamino)-2-nitroethenyl]amino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide?

The InChIKey is QSRPQLJXGABJPO-ZTKZIYFRSA-N. The full InChI is InChI=1S/C33H30Cl2F3N7O3S/c1-42(2)29(20-44(47)48)39-19-25-30(32(46)41-43-16-4-3-5-17-43)40-45(27-14-11-23(34)18-26(27)35)31(25)28-15-13-24(49-28)12-8-21-6-9-22(10-7-21)33(36,37)38/h6-7,9-11,13-15,18,20,39H,3-5,16-17,19H2,1-2H3,(H,41,46)/b29-20+.

What are the key properties of 1-(2,4-dichlorophenyl)-4-[[[(E)-1-(dimethylamino)-2-nitroethenyl]amino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide?

1-(2,4-dichlorophenyl)-4-[[[(E)-1-(dimethylamino)-2-nitroethenyl]amino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide has a molecular weight of 732.62 g/mol, XLogP of 7.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-4-[[[(E)-1-(dimethylamino)-2-nitroethenyl]amino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 174709536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).