5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide

C26H26Cl2N4O — CID 122198481

About 5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide

5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide (PubChem CID 122198481) has the molecular formula C26H26Cl2N4O and a molecular weight of 481.43 g/mol. Its IUPAC name is 5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
• PubChem CID: 122198481
• Molecular Formula: C26H26Cl2N4O
• Molecular Weight: 481.43 g/mol
• Exact Mass: 480.15
• IUPAC Name: 5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
• SMILES: CCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C26H26Cl2N4O/c1-3-4-8-19-9-11-20(12-10-19)25-18(2)24(26(33)30-31-15-6-5-7-16-31)29-32(25)23-14-13-21(27)17-22(23)28/h9-14,17H,3,5-7,15-16H2,1-2H3,(H,30,33)
• InChIKey: AYHQTNYVNUCETG-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.43
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide?

The IUPAC name of 5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide (CID 122198481) is 5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide.

What is the SMILES notation for 5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide?

The canonical SMILES for 5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide is CCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1.

What is the InChIKey of 5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide?

The InChIKey is AYHQTNYVNUCETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O/c1-3-4-8-19-9-11-20(12-10-19)25-18(2)24(26(33)30-31-15-6-5-7-16-31)29-32(25)23-14-13-21(27)17-22(23)28/h9-14,17H,3,5-7,15-16H2,1-2H3,(H,30,33).

What are the key properties of 5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide?

5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide has a molecular weight of 481.43 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 122198481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).