tert-butyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C29H33Cl3N4O4 — CID 166345183

About tert-butyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 166345183) has the molecular formula C29H33Cl3N4O4 and a molecular weight of 607.97 g/mol. Its IUPAC name is tert-butyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 166345183
• Molecular Formula: C29H33Cl3N4O4
• Molecular Weight: 607.97 g/mol
• Exact Mass: 606.16
• IUPAC Name: tert-butyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: Cc1c(C(=O)NCC2C(C)OC(C)(C)N2C(=O)OC(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C29H33Cl3N4O4/c1-16-24(26(37)33-15-23-17(2)39-29(6,7)35(23)27(38)40-28(3,4)5)34-36(22-13-12-20(31)14-21(22)32)25(16)18-8-10-19(30)11-9-18/h8-14,17,23H,15H2,1-7H3,(H,33,37)
• InChIKey: BPFNPGJQKKANJR-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.97
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 166345183) is tert-butyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is Cc1c(C(=O)NCC2C(C)OC(C)(C)N2C(=O)OC(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.

What is the InChIKey of tert-butyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is BPFNPGJQKKANJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl3N4O4/c1-16-24(26(37)33-15-23-17(2)39-29(6,7)35(23)27(38)40-28(3,4)5)34-36(22-13-12-20(31)14-21(22)32)25(16)18-8-10-19(30)11-9-18/h8-14,17,23H,15H2,1-7H3,(H,33,37).

What are the key properties of tert-butyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 607.97 g/mol, XLogP of 7.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 166345183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).