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

C32H28Cl2F3N7O3S — CID 89466577

About 1-(2,4-dichlorophenyl)-4-[[[(E)-1-(methylamino)-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-(methylamino)-2-nitroethenyl]amino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide (PubChem CID 89466577) has the molecular formula C32H28Cl2F3N7O3S and a molecular weight of 718.59 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-[[[(E)-1-(methylamino)-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-(methylamino)-2-nitroethenyl]amino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide
• PubChem CID: 89466577
• Molecular Formula: C32H28Cl2F3N7O3S
• Molecular Weight: 718.59 g/mol
• Exact Mass: 717.13
• IUPAC Name: 1-(2,4-dichlorophenyl)-4-[[[(E)-1-(methylamino)-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\[N+](=O)[O-])NCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#Cc2ccc(C(F)(F)F)cc2)s1
• InChI: InChI=1S/C32H28Cl2F3N7O3S/c1-38-28(19-43(46)47)39-18-24-29(31(45)41-42-15-3-2-4-16-42)40-44(26-13-10-22(33)17-25(26)34)30(24)27-14-12-23(48-27)11-7-20-5-8-21(9-6-20)32(35,36)37/h5-6,8-10,12-14,17,19,38-39H,2-4,15-16,18H2,1H3,(H,41,45)/b28-19+
• InChIKey: AJKCOQMYLITUGT-TURZUDJPSA-N
• XLogP: 6.84
• TPSA: 117.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.59
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
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-(methylamino)-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-(methylamino)-2-nitroethenyl]amino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide (CID 89466577) is 1-(2,4-dichlorophenyl)-4-[[[(E)-1-(methylamino)-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-(methylamino)-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-(methylamino)-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\[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-(methylamino)-2-nitroethenyl]amino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide?

The InChIKey is AJKCOQMYLITUGT-TURZUDJPSA-N. The full InChI is InChI=1S/C32H28Cl2F3N7O3S/c1-38-28(19-43(46)47)39-18-24-29(31(45)41-42-15-3-2-4-16-42)40-44(26-13-10-22(33)17-25(26)34)30(24)27-14-12-23(48-27)11-7-20-5-8-21(9-6-20)32(35,36)37/h5-6,8-10,12-14,17,19,38-39H,2-4,15-16,18H2,1H3,(H,41,45)/b28-19+.

What are the key properties of 1-(2,4-dichlorophenyl)-4-[[[(E)-1-(methylamino)-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-(methylamino)-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 718.59 g/mol, XLogP of 6.84, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-4-[[[(E)-1-(methylamino)-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 89466577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).