methyl 2-[4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrazol-1-yl]acetate

C13H20F3N5O4S — CID 120778508

About methyl 2-[4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrazol-1-yl]acetate

methyl 2-[4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrazol-1-yl]acetate (PubChem CID 120778508) has the molecular formula C13H20F3N5O4S and a molecular weight of 399.40 g/mol. Its IUPAC name is methyl 2-[4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrazol-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrazol-1-yl]acetate
• PubChem CID: 120778508
• Molecular Formula: C13H20F3N5O4S
• Molecular Weight: 399.40 g/mol
• Exact Mass: 399.12
• IUPAC Name: methyl 2-[4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrazol-1-yl]acetate
• SMILES: COC(=O)Cn1cc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)cn1
• InChI: InChI=1S/C13H20F3N5O4S/c1-25-12(22)9-21-8-10(6-18-21)26(23,24)19-7-11(13(14,15)16)20-4-2-17-3-5-20/h6,8,11,17,19H,2-5,7,9H2,1H3
• InChIKey: FCIQFYXMFHODNU-UHFFFAOYSA-N
• XLogP: -0.83
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.40
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrazol-1-yl]acetate?

The IUPAC name of methyl 2-[4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrazol-1-yl]acetate (CID 120778508) is methyl 2-[4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrazol-1-yl]acetate.

What is the SMILES notation for methyl 2-[4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrazol-1-yl]acetate?

The canonical SMILES for methyl 2-[4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrazol-1-yl]acetate is COC(=O)Cn1cc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)cn1.

What is the InChIKey of methyl 2-[4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrazol-1-yl]acetate?

The InChIKey is FCIQFYXMFHODNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O4S/c1-25-12(22)9-21-8-10(6-18-21)26(23,24)19-7-11(13(14,15)16)20-4-2-17-3-5-20/h6,8,11,17,19H,2-5,7,9H2,1H3.

What are the key properties of methyl 2-[4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrazol-1-yl]acetate?

methyl 2-[4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrazol-1-yl]acetate has a molecular weight of 399.40 g/mol, XLogP of -0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 120778508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).