[1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate

C25H20ClF3N4O6 — CID 122526293

About [1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate

[1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate (PubChem CID 122526293) has the molecular formula C25H20ClF3N4O6 and a molecular weight of 564.90 g/mol. Its IUPAC name is [1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate
• PubChem CID: 122526293
• Molecular Formula: C25H20ClF3N4O6
• Molecular Weight: 564.90 g/mol
• Exact Mass: 564.10
• IUPAC Name: [1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate
• SMILES: Cc1onc(-c2ccc(Cn3ncc(OC(=O)O)c3C(F)(F)F)cc2)c1NC(=O)OC(C)c1ccccc1Cl
• InChI: InChI=1S/C25H20ClF3N4O6/c1-13(17-5-3-4-6-18(17)26)37-23(34)31-20-14(2)39-32-21(20)16-9-7-15(8-10-16)12-33-22(25(27,28)29)19(11-30-33)38-24(35)36/h3-11,13H,12H2,1-2H3,(H,31,34)(H,35,36)
• InChIKey: ASZWADWVSWVLCL-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 128.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.90
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate?

The IUPAC name of [1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate (CID 122526293) is [1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate.

What is the SMILES notation for [1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate?

The canonical SMILES for [1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate is Cc1onc(-c2ccc(Cn3ncc(OC(=O)O)c3C(F)(F)F)cc2)c1NC(=O)OC(C)c1ccccc1Cl.

What is the InChIKey of [1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate?

The InChIKey is ASZWADWVSWVLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O6/c1-13(17-5-3-4-6-18(17)26)37-23(34)31-20-14(2)39-32-21(20)16-9-7-15(8-10-16)12-33-22(25(27,28)29)19(11-30-33)38-24(35)36/h3-11,13H,12H2,1-2H3,(H,31,34)(H,35,36).

What are the key properties of [1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate?

[1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate has a molecular weight of 564.90 g/mol, XLogP of 6.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 122526293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).