5-[5-(2-cyclopropylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide

C25H24Cl2N4OS — CID 24984020

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

5-[5-(2-cyclopropylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide (PubChem CID 24984020) has the molecular formula C25H24Cl2N4OS and a molecular weight of 499.47 g/mol. Its IUPAC name is 5-[5-(2-cyclopropylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(2-cyclopropylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
• PubChem CID: 24984020
• Molecular Formula: C25H24Cl2N4OS
• Molecular Weight: 499.47 g/mol
• Exact Mass: 498.10
• IUPAC Name: 5-[5-(2-cyclopropylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
• SMILES: Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CC2)s1
• InChI: InChI=1S/C25H24Cl2N4OS/c1-16-23(25(32)29-30-13-3-2-4-14-30)28-31(21-11-8-18(26)15-20(21)27)24(16)22-12-10-19(33-22)9-7-17-5-6-17/h8,10-12,15,17H,2-6,13-14H2,1H3,(H,29,32)
• InChIKey: PZSBYWQVUJSNFN-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.47
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[5-(2-cyclopropylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide (CID 24984020) is 5-[5-(2-cyclopropylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide.

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

The canonical SMILES for 5-[5-(2-cyclopropylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide is Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CC2)s1.

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

The InChIKey is PZSBYWQVUJSNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4OS/c1-16-23(25(32)29-30-13-3-2-4-14-30)28-31(21-11-8-18(26)15-20(21)27)24(16)22-12-10-19(33-22)9-7-17-5-6-17/h8,10-12,15,17H,2-6,13-14H2,1H3,(H,29,32).

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

5-[5-(2-cyclopropylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide has a molecular weight of 499.47 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(2-cyclopropylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 24984020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).