N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethylpropanamide

C28H35ClN4O2 — CID 4536485

About N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethylpropanamide

N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethylpropanamide (PubChem CID 4536485) has the molecular formula C28H35ClN4O2 and a molecular weight of 495.07 g/mol. Its IUPAC name is N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethylpropanamide
• PubChem CID: 4536485
• Molecular Formula: C28H35ClN4O2
• Molecular Weight: 495.07 g/mol
• Exact Mass: 494.24
• IUPAC Name: N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethylpropanamide
• SMILES: Cc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(Cc1ccccc1)C(=O)C(C)(C)CCl
• InChI: InChI=1S/C28H35ClN4O2/c1-20-12-10-11-15-22(20)33-24(16-23(31-33)27(2,3)4)30-25(34)18-32(26(35)28(5,6)19-29)17-21-13-8-7-9-14-21/h7-16H,17-19H2,1-6H3,(H,30,34)
• InChIKey: ADGCCOWUQPRFSA-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.07
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethylpropanamide (CID 4536485) is N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethylpropanamide.

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

The canonical SMILES for N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethylpropanamide is Cc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(Cc1ccccc1)C(=O)C(C)(C)CCl.

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

The InChIKey is ADGCCOWUQPRFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O2/c1-20-12-10-11-15-22(20)33-24(16-23(31-33)27(2,3)4)30-25(34)18-32(26(35)28(5,6)19-29)17-21-13-8-7-9-14-21/h7-16H,17-19H2,1-6H3,(H,30,34).

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

N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethylpropanamide has a molecular weight of 495.07 g/mol, XLogP of 5.71, 8 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-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethylpropanamide is sourced from PubChem (CID 4536485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).