N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-hexylbenzamide

C30H39ClN4O2 — CID 4019731

About N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-hexylbenzamide

N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-hexylbenzamide (PubChem CID 4019731) has the molecular formula C30H39ClN4O2 and a molecular weight of 523.12 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-hexylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-hexylbenzamide
• PubChem CID: 4019731
• Molecular Formula: C30H39ClN4O2
• Molecular Weight: 523.12 g/mol
• Exact Mass: 522.28
• IUPAC Name: N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-hexylbenzamide
• SMILES: CCCCCCc1ccc(C(=O)N(CC)CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2Cl)cc1
• InChI: InChI=1S/C30H39ClN4O2/c1-6-8-9-10-13-22-16-18-23(19-17-22)29(37)34(7-2)21-28(36)32-27-20-26(30(3,4)5)33-35(27)25-15-12-11-14-24(25)31/h11-12,14-20H,6-10,13,21H2,1-5H3,(H,32,36)
• InChIKey: SSAIOGGQNVRJQL-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.12
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-hexylbenzamide (CID 4019731) is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-hexylbenzamide.

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

The canonical SMILES for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-hexylbenzamide is CCCCCCc1ccc(C(=O)N(CC)CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2Cl)cc1.

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

The InChIKey is SSAIOGGQNVRJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN4O2/c1-6-8-9-10-13-22-16-18-23(19-17-22)29(37)34(7-2)21-28(36)32-27-20-26(30(3,4)5)33-35(27)25-15-12-11-14-24(25)31/h11-12,14-20H,6-10,13,21H2,1-5H3,(H,32,36).

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

N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-hexylbenzamide has a molecular weight of 523.12 g/mol, XLogP of 7.05, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-hexylbenzamide is sourced from PubChem (CID 4019731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).