N-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

C30H33Cl3N4O — CID 162699766

About N-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

N-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 162699766) has the molecular formula C30H33Cl3N4O and a molecular weight of 571.98 g/mol. Its IUPAC name is N-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
• PubChem CID: 162699766
• Molecular Formula: C30H33Cl3N4O
• Molecular Weight: 571.98 g/mol
• Exact Mass: 570.17
• IUPAC Name: N-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
• SMILES: Cc1c(C(=O)NCCNCC2C3CC4CC(C3)CC2C4)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C30H33Cl3N4O/c1-17-28(30(38)35-9-8-34-16-25-21-11-18-10-19(13-21)14-22(25)12-18)36-37(27-7-6-24(32)15-26(27)33)29(17)20-2-4-23(31)5-3-20/h2-7,15,18-19,21-22,25,34H,8-14,16H2,1H3,(H,35,38)
• InChIKey: ZWLUBRWTHUERMH-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.98
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?

The IUPAC name of N-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (CID 162699766) is N-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NCCNCC2C3CC4CC(C3)CC2C4)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.

What is the InChIKey of N-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?

The InChIKey is ZWLUBRWTHUERMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl3N4O/c1-17-28(30(38)35-9-8-34-16-25-21-11-18-10-19(13-21)14-22(25)12-18)36-37(27-7-6-24(32)15-26(27)33)29(17)20-2-4-23(31)5-3-20/h2-7,15,18-19,21-22,25,34H,8-14,16H2,1H3,(H,35,38).

What are the key properties of N-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?

N-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 571.98 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 162699766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).