N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide

C26H31Cl2N5O4 — CID 3931318

About N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide

N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide (PubChem CID 3931318) has the molecular formula C26H31Cl2N5O4 and a molecular weight of 548.47 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
• PubChem CID: 3931318
• Molecular Formula: C26H31Cl2N5O4
• Molecular Weight: 548.47 g/mol
• Exact Mass: 547.18
• IUPAC Name: N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
• SMILES: COCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C26H31Cl2N5O4/c1-26(2,3)21-15-22(33(31-21)17-9-11-18(37-5)12-10-17)30-23(34)16-32(13-14-36-4)25(35)29-20-8-6-7-19(27)24(20)28/h6-12,15H,13-14,16H2,1-5H3,(H,29,35)(H,30,34)
• InChIKey: DTNROUVKPCASDZ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?

The IUPAC name of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide (CID 3931318) is N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide.

What is the SMILES notation for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?

The canonical SMILES for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide is COCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)Nc1cccc(Cl)c1Cl.

What is the InChIKey of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?

The InChIKey is DTNROUVKPCASDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N5O4/c1-26(2,3)21-15-22(33(31-21)17-9-11-18(37-5)12-10-17)30-23(34)16-32(13-14-36-4)25(35)29-20-8-6-7-19(27)24(20)28/h6-12,15H,13-14,16H2,1-5H3,(H,29,35)(H,30,34).

What are the key properties of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?

N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide has a molecular weight of 548.47 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide is sourced from PubChem (CID 3931318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).