N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide

C25H37ClN4O2 — CID 4314731

About N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide

N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide (PubChem CID 4314731) has the molecular formula C25H37ClN4O2 and a molecular weight of 461.05 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide.

Molecular Properties

• Compound Name: N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide
• PubChem CID: 4314731
• Molecular Formula: C25H37ClN4O2
• Molecular Weight: 461.05 g/mol
• Exact Mass: 460.26
• IUPAC Name: N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide
• SMILES: CCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1C)C(=O)C(C)(C)CCl
• InChI: InChI=1S/C25H37ClN4O2/c1-9-13-29(23(32)25(7,8)16-26)15-22(31)27-21-14-20(24(4,5)6)28-30(21)19-12-10-11-17(2)18(19)3/h10-12,14H,9,13,15-16H2,1-8H3,(H,27,31)
• InChIKey: YHDFTLKUENDPGV-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.05
LogP ≤ 5	5.23
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-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide?

The IUPAC name of N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide (CID 4314731) is N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide.

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

The canonical SMILES for N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide is CCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1C)C(=O)C(C)(C)CCl.

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

The InChIKey is YHDFTLKUENDPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClN4O2/c1-9-13-29(23(32)25(7,8)16-26)15-22(31)27-21-14-20(24(4,5)6)28-30(21)19-12-10-11-17(2)18(19)3/h10-12,14H,9,13,15-16H2,1-8H3,(H,27,31).

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

N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide has a molecular weight of 461.05 g/mol, XLogP of 5.23, 8 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-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide is sourced from PubChem (CID 4314731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).