N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethyl-N-pentylpropanamide

C25H36Cl2N4O2 — CID 42734872

About N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethyl-N-pentylpropanamide

N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethyl-N-pentylpropanamide (PubChem CID 42734872) has the molecular formula C25H36Cl2N4O2 and a molecular weight of 495.50 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethyl-N-pentylpropanamide.

Molecular Properties

• Compound Name: N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethyl-N-pentylpropanamide
• PubChem CID: 42734872
• Molecular Formula: C25H36Cl2N4O2
• Molecular Weight: 495.50 g/mol
• Exact Mass: 494.22
• IUPAC Name: N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethyl-N-pentylpropanamide
• SMILES: CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)C(C)(C)C
• InChI: InChI=1S/C25H36Cl2N4O2/c1-8-9-10-13-30(23(33)25(5,6)7)16-22(32)28-21-15-20(24(2,3)4)29-31(21)17-11-12-18(26)19(27)14-17/h11-12,14-15H,8-10,13,16H2,1-7H3,(H,28,32)
• InChIKey: MOUKQDLWCIPWLS-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.50
LogP ≤ 5	6.48
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-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethyl-N-pentylpropanamide?

The IUPAC name of N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethyl-N-pentylpropanamide (CID 42734872) is N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethyl-N-pentylpropanamide.

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

The canonical SMILES for N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethyl-N-pentylpropanamide is CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)C(C)(C)C.

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

The InChIKey is MOUKQDLWCIPWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36Cl2N4O2/c1-8-9-10-13-30(23(33)25(5,6)7)16-22(32)28-21-15-20(24(2,3)4)29-31(21)17-11-12-18(26)19(27)14-17/h11-12,14-15H,8-10,13,16H2,1-7H3,(H,28,32).

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

N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethyl-N-pentylpropanamide has a molecular weight of 495.50 g/mol, XLogP of 6.48, 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-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethyl-N-pentylpropanamide is sourced from PubChem (CID 42734872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).