ethyl 4-[[[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate

C32H35N5O4 — CID 3482150

About ethyl 4-[[[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate

ethyl 4-[[[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate (PubChem CID 3482150) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is ethyl 4-[[[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate
• PubChem CID: 3482150
• Molecular Formula: C32H35N5O4
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.27
• IUPAC Name: ethyl 4-[[[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)N(CC(=O)Nc2c(-c3ccccc3)c(C)nn2-c2ccc(C)cc2)C(C)C)cc1
• InChI: InChI=1S/C32H35N5O4/c1-6-41-31(39)25-14-16-26(17-15-25)33-32(40)36(21(2)3)20-28(38)34-30-29(24-10-8-7-9-11-24)23(5)35-37(30)27-18-12-22(4)13-19-27/h7-19,21H,6,20H2,1-5H3,(H,33,40)(H,34,38)
• InChIKey: JLGGKCPNWBZHRK-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate?

The IUPAC name of ethyl 4-[[[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate (CID 3482150) is ethyl 4-[[[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N(CC(=O)Nc2c(-c3ccccc3)c(C)nn2-c2ccc(C)cc2)C(C)C)cc1.

What is the InChIKey of ethyl 4-[[[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate?

The InChIKey is JLGGKCPNWBZHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-6-41-31(39)25-14-16-26(17-15-25)33-32(40)36(21(2)3)20-28(38)34-30-29(24-10-8-7-9-11-24)23(5)35-37(30)27-18-12-22(4)13-19-27/h7-19,21H,6,20H2,1-5H3,(H,33,40)(H,34,38).

What are the key properties of ethyl 4-[[[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate?

ethyl 4-[[[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate has a molecular weight of 553.66 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate is sourced from PubChem (CID 3482150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).