4-[(azetidin-1-ylsulfonylamino)methyl]-5-[5-[2-(4-chlorophenyl)ethynyl]thiophen-2-yl]-1-(2,4-dichlorophenyl)-N-piperidin-1-ylpyrazole-3-carboxamide

C31H29Cl3N6O3S2 — CID 89467031

About 4-[(azetidin-1-ylsulfonylamino)methyl]-5-[5-[2-(4-chlorophenyl)ethynyl]thiophen-2-yl]-1-(2,4-dichlorophenyl)-N-piperidin-1-ylpyrazole-3-carboxamide

4-[(azetidin-1-ylsulfonylamino)methyl]-5-[5-[2-(4-chlorophenyl)ethynyl]thiophen-2-yl]-1-(2,4-dichlorophenyl)-N-piperidin-1-ylpyrazole-3-carboxamide (PubChem CID 89467031) has the molecular formula C31H29Cl3N6O3S2 and a molecular weight of 704.11 g/mol. Its IUPAC name is 4-[(azetidin-1-ylsulfonylamino)methyl]-5-[5-[2-(4-chlorophenyl)ethynyl]thiophen-2-yl]-1-(2,4-dichlorophenyl)-N-piperidin-1-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(azetidin-1-ylsulfonylamino)methyl]-5-[5-[2-(4-chlorophenyl)ethynyl]thiophen-2-yl]-1-(2,4-dichlorophenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
• PubChem CID: 89467031
• Molecular Formula: C31H29Cl3N6O3S2
• Molecular Weight: 704.11 g/mol
• Exact Mass: 702.08
• IUPAC Name: 4-[(azetidin-1-ylsulfonylamino)methyl]-5-[5-[2-(4-chlorophenyl)ethynyl]thiophen-2-yl]-1-(2,4-dichlorophenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
• SMILES: O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(C#Cc3ccc(Cl)cc3)s2)c1CNS(=O)(=O)N1CCC1
• InChI: InChI=1S/C31H29Cl3N6O3S2/c32-22-8-5-21(6-9-22)7-11-24-12-14-28(44-24)30-25(20-35-45(42,43)39-17-4-18-39)29(31(41)37-38-15-2-1-3-16-38)36-40(30)27-13-10-23(33)19-26(27)34/h5-6,8-10,12-14,19,35H,1-4,15-18,20H2,(H,37,41)
• InChIKey: IFVNFNNRGJXHRJ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 99.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.11
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(azetidin-1-ylsulfonylamino)methyl]-5-[5-[2-(4-chlorophenyl)ethynyl]thiophen-2-yl]-1-(2,4-dichlorophenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?

The IUPAC name of 4-[(azetidin-1-ylsulfonylamino)methyl]-5-[5-[2-(4-chlorophenyl)ethynyl]thiophen-2-yl]-1-(2,4-dichlorophenyl)-N-piperidin-1-ylpyrazole-3-carboxamide (CID 89467031) is 4-[(azetidin-1-ylsulfonylamino)methyl]-5-[5-[2-(4-chlorophenyl)ethynyl]thiophen-2-yl]-1-(2,4-dichlorophenyl)-N-piperidin-1-ylpyrazole-3-carboxamide.

What is the SMILES notation for 4-[(azetidin-1-ylsulfonylamino)methyl]-5-[5-[2-(4-chlorophenyl)ethynyl]thiophen-2-yl]-1-(2,4-dichlorophenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?

The canonical SMILES for 4-[(azetidin-1-ylsulfonylamino)methyl]-5-[5-[2-(4-chlorophenyl)ethynyl]thiophen-2-yl]-1-(2,4-dichlorophenyl)-N-piperidin-1-ylpyrazole-3-carboxamide is O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(C#Cc3ccc(Cl)cc3)s2)c1CNS(=O)(=O)N1CCC1.

What is the InChIKey of 4-[(azetidin-1-ylsulfonylamino)methyl]-5-[5-[2-(4-chlorophenyl)ethynyl]thiophen-2-yl]-1-(2,4-dichlorophenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?

The InChIKey is IFVNFNNRGJXHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl3N6O3S2/c32-22-8-5-21(6-9-22)7-11-24-12-14-28(44-24)30-25(20-35-45(42,43)39-17-4-18-39)29(31(41)37-38-15-2-1-3-16-38)36-40(30)27-13-10-23(33)19-26(27)34/h5-6,8-10,12-14,19,35H,1-4,15-18,20H2,(H,37,41).

What are the key properties of 4-[(azetidin-1-ylsulfonylamino)methyl]-5-[5-[2-(4-chlorophenyl)ethynyl]thiophen-2-yl]-1-(2,4-dichlorophenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?

4-[(azetidin-1-ylsulfonylamino)methyl]-5-[5-[2-(4-chlorophenyl)ethynyl]thiophen-2-yl]-1-(2,4-dichlorophenyl)-N-piperidin-1-ylpyrazole-3-carboxamide has a molecular weight of 704.11 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(azetidin-1-ylsulfonylamino)methyl]-5-[5-[2-(4-chlorophenyl)ethynyl]thiophen-2-yl]-1-(2,4-dichlorophenyl)-N-piperidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 89467031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).