tert-butyl N-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-3-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamate

C32H37Cl3N4O4 — CID 166345627

About tert-butyl N-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-3-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-3-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamate (PubChem CID 166345627) has the molecular formula C32H37Cl3N4O4 and a molecular weight of 648.03 g/mol. Its IUPAC name is tert-butyl N-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-3-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-3-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamate
• PubChem CID: 166345627
• Molecular Formula: C32H37Cl3N4O4
• Molecular Weight: 648.03 g/mol
• Exact Mass: 646.19
• IUPAC Name: tert-butyl N-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-3-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamate
• SMILES: Cc1c(C(=O)N2CCC(CNC(=O)OC(C)(C)C)(C3CCOCC3)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C32H37Cl3N4O4/c1-20-27(37-39(26-10-9-24(34)17-25(26)35)28(20)21-5-7-23(33)8-6-21)29(40)38-14-13-32(19-38,22-11-15-42-16-12-22)18-36-30(41)43-31(2,3)4/h5-10,17,22H,11-16,18-19H2,1-4H3,(H,36,41)
• InChIKey: CECHKHFERPLQOM-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.03
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-3-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-3-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamate (CID 166345627) is tert-butyl N-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-3-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-3-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-3-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamate is Cc1c(C(=O)N2CCC(CNC(=O)OC(C)(C)C)(C3CCOCC3)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.

What is the InChIKey of tert-butyl N-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-3-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamate?

The InChIKey is CECHKHFERPLQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl3N4O4/c1-20-27(37-39(26-10-9-24(34)17-25(26)35)28(20)21-5-7-23(33)8-6-21)29(40)38-14-13-32(19-38,22-11-15-42-16-12-22)18-36-30(41)43-31(2,3)4/h5-10,17,22H,11-16,18-19H2,1-4H3,(H,36,41).

What are the key properties of tert-butyl N-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-3-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamate?

tert-butyl N-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-3-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 648.03 g/mol, XLogP of 7.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-3-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 166345627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).