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

C29H37ClN4O2 — CID 42732134

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

N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-pentylbenzamide (PubChem CID 42732134) has the molecular formula C29H37ClN4O2 and a molecular weight of 509.09 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-pentylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-pentylbenzamide
• PubChem CID: 42732134
• Molecular Formula: C29H37ClN4O2
• Molecular Weight: 509.09 g/mol
• Exact Mass: 508.26
• IUPAC Name: N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-pentylbenzamide
• SMILES: CCCCCc1ccc(C(=O)N(CC)CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2Cl)cc1
• InChI: InChI=1S/C29H37ClN4O2/c1-6-8-9-12-21-15-17-22(18-16-21)28(36)33(7-2)20-27(35)31-26-19-25(29(3,4)5)32-34(26)24-14-11-10-13-23(24)30/h10-11,13-19H,6-9,12,20H2,1-5H3,(H,31,35)
• InChIKey: GDZAXLVQPNOFRP-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.09
LogP ≤ 5	6.66
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-pentylbenzamide?

The IUPAC name of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-pentylbenzamide (CID 42732134) is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-pentylbenzamide.

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

The canonical SMILES for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-pentylbenzamide is CCCCCc1ccc(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-pentylbenzamide?

The InChIKey is GDZAXLVQPNOFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O2/c1-6-8-9-12-21-15-17-22(18-16-21)28(36)33(7-2)20-27(35)31-26-19-25(29(3,4)5)32-34(26)24-14-11-10-13-23(24)30/h10-11,13-19H,6-9,12,20H2,1-5H3,(H,31,35).

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

N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-pentylbenzamide has a molecular weight of 509.09 g/mol, XLogP of 6.66, 10 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-pentylbenzamide is sourced from PubChem (CID 42732134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).