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

C26H30Cl2N4O4 — CID 42732797

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

N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide (PubChem CID 42732797) has the molecular formula C26H30Cl2N4O4 and a molecular weight of 533.46 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide
• PubChem CID: 42732797
• Molecular Formula: C26H30Cl2N4O4
• Molecular Weight: 533.46 g/mol
• Exact Mass: 532.16
• IUPAC Name: N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide
• SMILES: CCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C26H30Cl2N4O4/c1-7-31(25(34)16-10-18(35-5)13-19(11-16)36-6)15-24(33)29-23-14-22(26(2,3)4)30-32(23)17-8-9-20(27)21(28)12-17/h8-14H,7,15H2,1-6H3,(H,29,33)
• InChIKey: MITFKJQJMJMPHD-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-ethyl-3,5-dimethoxybenzamide?

The IUPAC name of N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide (CID 42732797) is N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide.

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

The canonical SMILES for N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide is CCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)c1cc(OC)cc(OC)c1.

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

The InChIKey is MITFKJQJMJMPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O4/c1-7-31(25(34)16-10-18(35-5)13-19(11-16)36-6)15-24(33)29-23-14-22(26(2,3)4)30-32(23)17-8-9-20(27)21(28)12-17/h8-14H,7,15H2,1-6H3,(H,29,33).

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

N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide has a molecular weight of 533.46 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-ethyl-3,5-dimethoxybenzamide is sourced from PubChem (CID 42732797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).