tert-butyl 4-[2-[1-[2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-5-methylphenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate

C36H48N8O3 — CID 166343990

About tert-butyl 4-[2-[1-[2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-5-methylphenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[1-[2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-5-methylphenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate (PubChem CID 166343990) has the molecular formula C36H48N8O3 and a molecular weight of 640.83 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-5-methylphenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[1-[2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-5-methylphenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate
• PubChem CID: 166343990
• Molecular Formula: C36H48N8O3
• Molecular Weight: 640.83 g/mol
• Exact Mass: 640.38
• IUPAC Name: tert-butyl 4-[2-[1-[2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-5-methylphenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate
• SMILES: Cc1ccc(C(=O)N(C)Cc2c(C)nn(-c3ccccc3C)c2C)c(-n2cc(C(C)(C)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)c1
• InChI: InChI=1S/C36H48N8O3/c1-24-15-16-28(33(45)40(10)22-29-26(3)38-44(27(29)4)30-14-12-11-13-25(30)2)31(21-24)43-23-32(37-39-43)36(8,9)42-19-17-41(18-20-42)34(46)47-35(5,6)7/h11-16,21,23H,17-20,22H2,1-10H3
• InChIKey: CXEIWHQOBQJJKF-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 101.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.83
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-5-methylphenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[1-[2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-5-methylphenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate (CID 166343990) is tert-butyl 4-[2-[1-[2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-5-methylphenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[1-[2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-5-methylphenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[1-[2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-5-methylphenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate is Cc1ccc(C(=O)N(C)Cc2c(C)nn(-c3ccccc3C)c2C)c(-n2cc(C(C)(C)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)c1.

What is the InChIKey of tert-butyl 4-[2-[1-[2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-5-methylphenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate?

The InChIKey is CXEIWHQOBQJJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N8O3/c1-24-15-16-28(33(45)40(10)22-29-26(3)38-44(27(29)4)30-14-12-11-13-25(30)2)31(21-24)43-23-32(37-39-43)36(8,9)42-19-17-41(18-20-42)34(46)47-35(5,6)7/h11-16,21,23H,17-20,22H2,1-10H3.

What are the key properties of tert-butyl 4-[2-[1-[2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-5-methylphenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[2-[1-[2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-5-methylphenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate has a molecular weight of 640.83 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[1-[2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-5-methylphenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166343990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).