5-amino-N-[2-[[ethyl-(4-fluorophenyl)sulfonylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide

C22H23F4N5O4S — CID 45268475

About 5-amino-N-[2-[[ethyl-(4-fluorophenyl)sulfonylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide

5-amino-N-[2-[[ethyl-(4-fluorophenyl)sulfonylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 45268475) has the molecular formula C22H23F4N5O4S and a molecular weight of 529.52 g/mol. Its IUPAC name is 5-amino-N-[2-[[ethyl-(4-fluorophenyl)sulfonylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[2-[[ethyl-(4-fluorophenyl)sulfonylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide
• PubChem CID: 45268475
• Molecular Formula: C22H23F4N5O4S
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.14
• IUPAC Name: 5-amino-N-[2-[[ethyl-(4-fluorophenyl)sulfonylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide
• SMILES: CCN(CC(O)(CNC(=O)c1cnn(-c2ccccc2)c1N)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C22H23F4N5O4S/c1-2-30(36(34,35)17-10-8-15(23)9-11-17)14-21(33,22(24,25)26)13-28-20(32)18-12-29-31(19(18)27)16-6-4-3-5-7-16/h3-12,33H,2,13-14,27H2,1H3,(H,28,32)
• InChIKey: SXGHVEFWCHWJJS-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 130.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-[[ethyl-(4-fluorophenyl)sulfonylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide?

The IUPAC name of 5-amino-N-[2-[[ethyl-(4-fluorophenyl)sulfonylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide (CID 45268475) is 5-amino-N-[2-[[ethyl-(4-fluorophenyl)sulfonylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[2-[[ethyl-(4-fluorophenyl)sulfonylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[2-[[ethyl-(4-fluorophenyl)sulfonylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide is CCN(CC(O)(CNC(=O)c1cnn(-c2ccccc2)c1N)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 5-amino-N-[2-[[ethyl-(4-fluorophenyl)sulfonylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide?

The InChIKey is SXGHVEFWCHWJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N5O4S/c1-2-30(36(34,35)17-10-8-15(23)9-11-17)14-21(33,22(24,25)26)13-28-20(32)18-12-29-31(19(18)27)16-6-4-3-5-7-16/h3-12,33H,2,13-14,27H2,1H3,(H,28,32).

What are the key properties of 5-amino-N-[2-[[ethyl-(4-fluorophenyl)sulfonylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide?

5-amino-N-[2-[[ethyl-(4-fluorophenyl)sulfonylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 529.52 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[2-[[ethyl-(4-fluorophenyl)sulfonylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 45268475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).