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

C23H20Cl3N3O2 — CID 102165205

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

N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide (PubChem CID 102165205) has the molecular formula C23H20Cl3N3O2 and a molecular weight of 476.79 g/mol. Its IUPAC name is N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide
• PubChem CID: 102165205
• Molecular Formula: C23H20Cl3N3O2
• Molecular Weight: 476.79 g/mol
• Exact Mass: 475.06
• IUPAC Name: N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide
• SMILES: CC(C)(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C#CCO
• InChI: InChI=1S/C23H20Cl3N3O2/c1-23(2,3)27-22(31)20-17(5-4-12-30)21(14-6-8-15(24)9-7-14)29(28-20)19-11-10-16(25)13-18(19)26/h6-11,13,30H,12H2,1-3H3,(H,27,31)
• InChIKey: UGHLPVPBMWKXNL-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 67.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.79
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
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 N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide?

The IUPAC name of N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide (CID 102165205) is N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide.

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

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

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

The InChIKey is UGHLPVPBMWKXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3N3O2/c1-23(2,3)27-22(31)20-17(5-4-12-30)21(14-6-8-15(24)9-7-14)29(28-20)19-11-10-16(25)13-18(19)26/h6-11,13,30H,12H2,1-3H3,(H,27,31).

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

N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide has a molecular weight of 476.79 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide is sourced from PubChem (CID 102165205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).