[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate

C33H29N3O4 — CID 2362099

About [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 2362099) has the molecular formula C33H29N3O4 and a molecular weight of 531.61 g/mol. Its IUPAC name is [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
• PubChem CID: 2362099
• Molecular Formula: C33H29N3O4
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.22
• IUPAC Name: [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O[C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)cc1
• InChI: InChI=1S/C33H29N3O4/c1-22-14-15-23(2)29(20-22)34-32(37)31(25-10-6-4-7-11-25)40-33(38)28-21-36(26-12-8-5-9-13-26)35-30(28)24-16-18-27(39-3)19-17-24/h4-21,31H,1-3H3,(H,34,37)/t31-/m1/s1
• InChIKey: AMHZKFHAWOGWSG-WJOKGBTCSA-N
• XLogP: 6.70
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?

The IUPAC name of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate (CID 2362099) is [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate.

What is the SMILES notation for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?

The canonical SMILES for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O[C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)cc1.

What is the InChIKey of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?

The InChIKey is AMHZKFHAWOGWSG-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H29N3O4/c1-22-14-15-23(2)29(20-22)34-32(37)31(25-10-6-4-7-11-25)40-33(38)28-21-36(26-12-8-5-9-13-26)35-30(28)24-16-18-27(39-3)19-17-24/h4-21,31H,1-3H3,(H,34,37)/t31-/m1/s1.

What are the key properties of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 531.61 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2362099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).