ethyl 4-[[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carbonyl]amino]benzoate

C26H31N5O5S — CID 53336816

About ethyl 4-[[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carbonyl]amino]benzoate

ethyl 4-[[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carbonyl]amino]benzoate (PubChem CID 53336816) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is ethyl 4-[[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carbonyl]amino]benzoate
• PubChem CID: 53336816
• Molecular Formula: C26H31N5O5S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.20
• IUPAC Name: ethyl 4-[[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1
• InChI: InChI=1S/C26H31N5O5S/c1-5-36-26(33)20-9-11-21(12-10-20)27-24(32)22-17-29(4)28-25(22)37(34,35)31-15-13-30(14-16-31)23-8-6-7-18(2)19(23)3/h6-12,17H,5,13-16H2,1-4H3,(H,27,32)
• InChIKey: CIOYYGFQAPXJOC-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carbonyl]amino]benzoate?

The IUPAC name of ethyl 4-[[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carbonyl]amino]benzoate (CID 53336816) is ethyl 4-[[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carbonyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carbonyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1.

What is the InChIKey of ethyl 4-[[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carbonyl]amino]benzoate?

The InChIKey is CIOYYGFQAPXJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-5-36-26(33)20-9-11-21(12-10-20)27-24(32)22-17-29(4)28-25(22)37(34,35)31-15-13-30(14-16-31)23-8-6-7-18(2)19(23)3/h6-12,17H,5,13-16H2,1-4H3,(H,27,32).

What are the key properties of ethyl 4-[[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carbonyl]amino]benzoate?

ethyl 4-[[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carbonyl]amino]benzoate has a molecular weight of 525.63 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 53336816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).