N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide

C29H27Cl3N4O2 — CID 3658654

About N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide

N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide (PubChem CID 3658654) has the molecular formula C29H27Cl3N4O2 and a molecular weight of 569.92 g/mol. Its IUPAC name is N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide
• PubChem CID: 3658654
• Molecular Formula: C29H27Cl3N4O2
• Molecular Weight: 569.92 g/mol
• Exact Mass: 568.12
• IUPAC Name: N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide
• SMILES: CC(C)(C)c1cc(NC(=O)CN(Cc2ccccc2)C(=O)c2ccc(Cl)c(Cl)c2)n(-c2ccccc2Cl)n1
• InChI: InChI=1S/C29H27Cl3N4O2/c1-29(2,3)25-16-26(36(34-25)24-12-8-7-11-22(24)31)33-27(37)18-35(17-19-9-5-4-6-10-19)28(38)20-13-14-21(30)23(32)15-20/h4-16H,17-18H2,1-3H3,(H,33,37)
• InChIKey: FGMOCADCQBBIFH-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.92
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide?

The IUPAC name of N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide (CID 3658654) is N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide.

What is the SMILES notation for N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide?

The canonical SMILES for N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide is CC(C)(C)c1cc(NC(=O)CN(Cc2ccccc2)C(=O)c2ccc(Cl)c(Cl)c2)n(-c2ccccc2Cl)n1.

What is the InChIKey of N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide?

The InChIKey is FGMOCADCQBBIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl3N4O2/c1-29(2,3)25-16-26(36(34-25)24-12-8-7-11-22(24)31)33-27(37)18-35(17-19-9-5-4-6-10-19)28(38)20-13-14-21(30)23(32)15-20/h4-16H,17-18H2,1-3H3,(H,33,37).

What are the key properties of N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide?

N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide has a molecular weight of 569.92 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 3658654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).