N-[3-(2-anilino-2-oxoethoxy)phenyl]-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide

C28H28N4O3 — CID 55901328

About N-[3-(2-anilino-2-oxoethoxy)phenyl]-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide

N-[3-(2-anilino-2-oxoethoxy)phenyl]-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide (PubChem CID 55901328) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[3-(2-anilino-2-oxoethoxy)phenyl]-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-anilino-2-oxoethoxy)phenyl]-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
• PubChem CID: 55901328
• Molecular Formula: C28H28N4O3
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.22
• IUPAC Name: N-[3-(2-anilino-2-oxoethoxy)phenyl]-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
• SMILES: Cc1ccc(-n2ncc(C(=O)Nc3cccc(OCC(=O)Nc4ccccc4)c3)c2C(C)C)cc1
• InChI: InChI=1S/C28H28N4O3/c1-19(2)27-25(17-29-32(27)23-14-12-20(3)13-15-23)28(34)31-22-10-7-11-24(16-22)35-18-26(33)30-21-8-5-4-6-9-21/h4-17,19H,18H2,1-3H3,(H,30,33)(H,31,34)
• InChIKey: ROWIQUOEYWTRPL-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-anilino-2-oxoethoxy)phenyl]-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide?

The IUPAC name of N-[3-(2-anilino-2-oxoethoxy)phenyl]-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide (CID 55901328) is N-[3-(2-anilino-2-oxoethoxy)phenyl]-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide.

What is the SMILES notation for N-[3-(2-anilino-2-oxoethoxy)phenyl]-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide?

The canonical SMILES for N-[3-(2-anilino-2-oxoethoxy)phenyl]-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide is Cc1ccc(-n2ncc(C(=O)Nc3cccc(OCC(=O)Nc4ccccc4)c3)c2C(C)C)cc1.

What is the InChIKey of N-[3-(2-anilino-2-oxoethoxy)phenyl]-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide?

The InChIKey is ROWIQUOEYWTRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-19(2)27-25(17-29-32(27)23-14-12-20(3)13-15-23)28(34)31-22-10-7-11-24(16-22)35-18-26(33)30-21-8-5-4-6-9-21/h4-17,19H,18H2,1-3H3,(H,30,33)(H,31,34).

What are the key properties of N-[3-(2-anilino-2-oxoethoxy)phenyl]-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide?

N-[3-(2-anilino-2-oxoethoxy)phenyl]-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-anilino-2-oxoethoxy)phenyl]-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 55901328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).