4-(5-aminopent-1-ynyl)-N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxamide

C25H25Cl3N4O — CID 102165211

About 4-(5-aminopent-1-ynyl)-N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxamide

4-(5-aminopent-1-ynyl)-N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxamide (PubChem CID 102165211) has the molecular formula C25H25Cl3N4O and a molecular weight of 503.86 g/mol. Its IUPAC name is 4-(5-aminopent-1-ynyl)-N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-(5-aminopent-1-ynyl)-N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxamide
• PubChem CID: 102165211
• Molecular Formula: C25H25Cl3N4O
• Molecular Weight: 503.86 g/mol
• Exact Mass: 502.11
• IUPAC Name: 4-(5-aminopent-1-ynyl)-N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxamide
• SMILES: CC(C)(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C#CCCCN
• InChI: InChI=1S/C25H25Cl3N4O/c1-25(2,3)30-24(33)22-19(7-5-4-6-14-29)23(16-8-10-17(26)11-9-16)32(31-22)21-13-12-18(27)15-20(21)28/h8-13,15H,4,6,14,29H2,1-3H3,(H,30,33)
• InChIKey: XNNGZCZBHHLTPZ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 72.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.86
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5-aminopent-1-ynyl)-N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxamide?

The IUPAC name of 4-(5-aminopent-1-ynyl)-N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxamide (CID 102165211) is 4-(5-aminopent-1-ynyl)-N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxamide.

What is the SMILES notation for 4-(5-aminopent-1-ynyl)-N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxamide?

The canonical SMILES for 4-(5-aminopent-1-ynyl)-N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxamide is CC(C)(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C#CCCCN.

What is the InChIKey of 4-(5-aminopent-1-ynyl)-N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxamide?

The InChIKey is XNNGZCZBHHLTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl3N4O/c1-25(2,3)30-24(33)22-19(7-5-4-6-14-29)23(16-8-10-17(26)11-9-16)32(31-22)21-13-12-18(27)15-20(21)28/h8-13,15H,4,6,14,29H2,1-3H3,(H,30,33).

What are the key properties of 4-(5-aminopent-1-ynyl)-N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxamide?

4-(5-aminopent-1-ynyl)-N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxamide has a molecular weight of 503.86 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-aminopent-1-ynyl)-N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 102165211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).