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

C22H30Cl2N4O2 — CID 42733455

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

N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)propanamide (PubChem CID 42733455) has the molecular formula C22H30Cl2N4O2 and a molecular weight of 453.41 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)propanamide
• PubChem CID: 42733455
• Molecular Formula: C22H30Cl2N4O2
• Molecular Weight: 453.41 g/mol
• Exact Mass: 452.17
• IUPAC Name: N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)propanamide
• SMILES: CCC(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)CC(C)C
• InChI: InChI=1S/C22H30Cl2N4O2/c1-7-21(30)27(12-14(2)3)13-20(29)25-19-11-18(22(4,5)6)26-28(19)15-8-9-16(23)17(24)10-15/h8-11,14H,7,12-13H2,1-6H3,(H,25,29)
• InChIKey: DMFJXQFTIOYDBS-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.41
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)propanamide?

The IUPAC name of N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)propanamide (CID 42733455) is N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)propanamide.

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

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

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

The InChIKey is DMFJXQFTIOYDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N4O2/c1-7-21(30)27(12-14(2)3)13-20(29)25-19-11-18(22(4,5)6)26-28(19)15-8-9-16(23)17(24)10-15/h8-11,14H,7,12-13H2,1-6H3,(H,25,29).

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

N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)propanamide has a molecular weight of 453.41 g/mol, XLogP of 5.31, 7 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]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 42733455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).