1-N,3-N-bis[4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butyl]adamantane-1,3-dicarboxamide

C54H54Cl6N8O4 — CID 118710164

About 1-N,3-N-bis[4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butyl]adamantane-1,3-dicarboxamide

1-N,3-N-bis[4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butyl]adamantane-1,3-dicarboxamide (PubChem CID 118710164) has the molecular formula C54H54Cl6N8O4 and a molecular weight of 1091.80 g/mol. Its IUPAC name is 1-N,3-N-bis[4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butyl]adamantane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis[4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butyl]adamantane-1,3-dicarboxamide
• PubChem CID: 118710164
• Molecular Formula: C54H54Cl6N8O4
• Molecular Weight: 1091.80 g/mol
• Exact Mass: 1088.24
• IUPAC Name: 1-N,3-N-bis[4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butyl]adamantane-1,3-dicarboxamide
• SMILES: Cc1c(C(=O)NCCCCNC(=O)C23CC4CC(C2)CC(C(=O)NCCCCNC(=O)c2nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Cl)cc5)c2C)(C4)C3)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C54H54Cl6N8O4/c1-31-45(65-67(43-17-15-39(57)24-41(43)59)47(31)35-7-11-37(55)12-8-35)49(69)61-19-3-5-21-63-51(71)53-26-33-23-34(27-53)29-54(28-33,30-53)52(72)64-22-6-4-20-62-50(70)46-32(2)48(36-9-13-38(56)14-10-36)68(66-46)44-18-16-40(58)25-42(44)60/h7-18,24-25,33-34H,3-6,19-23,26-30H2,1-2H3,(H,61,69)(H,62,70)(H,63,71)(H,64,72)
• InChIKey: WKZBYKWJIPDLHQ-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 152.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.80
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butyl]adamantane-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis[4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butyl]adamantane-1,3-dicarboxamide (CID 118710164) is 1-N,3-N-bis[4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butyl]adamantane-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis[4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butyl]adamantane-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis[4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butyl]adamantane-1,3-dicarboxamide is Cc1c(C(=O)NCCCCNC(=O)C23CC4CC(C2)CC(C(=O)NCCCCNC(=O)c2nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Cl)cc5)c2C)(C4)C3)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.

What is the InChIKey of 1-N,3-N-bis[4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butyl]adamantane-1,3-dicarboxamide?

The InChIKey is WKZBYKWJIPDLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54Cl6N8O4/c1-31-45(65-67(43-17-15-39(57)24-41(43)59)47(31)35-7-11-37(55)12-8-35)49(69)61-19-3-5-21-63-51(71)53-26-33-23-34(27-53)29-54(28-33,30-53)52(72)64-22-6-4-20-62-50(70)46-32(2)48(36-9-13-38(56)14-10-36)68(66-46)44-18-16-40(58)25-42(44)60/h7-18,24-25,33-34H,3-6,19-23,26-30H2,1-2H3,(H,61,69)(H,62,70)(H,63,71)(H,64,72).

What are the key properties of 1-N,3-N-bis[4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butyl]adamantane-1,3-dicarboxamide?

1-N,3-N-bis[4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butyl]adamantane-1,3-dicarboxamide has a molecular weight of 1091.80 g/mol, XLogP of 12.47, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butyl]adamantane-1,3-dicarboxamide is sourced from PubChem (CID 118710164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).