N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

C22H17F3N4O4 — CID 66928928

About N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 66928928) has the molecular formula C22H17F3N4O4 and a molecular weight of 458.40 g/mol. Its IUPAC name is N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 66928928
• Molecular Formula: C22H17F3N4O4
• Molecular Weight: 458.40 g/mol
• Exact Mass: 458.12
• IUPAC Name: N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
• SMILES: CC(=O)c1ccc(Cn2ccc(NC(=O)c3nc(C)oc3-c3cccc(C(F)(F)F)c3)n2)o1
• InChI: InChI=1S/C22H17F3N4O4/c1-12(30)17-7-6-16(33-17)11-29-9-8-18(28-29)27-21(31)19-20(32-13(2)26-19)14-4-3-5-15(10-14)22(23,24)25/h3-10H,11H2,1-2H3,(H,27,28,31)
• InChIKey: IBGPZWFLZYTXIN-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 103.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.40
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (CID 66928928) is N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is CC(=O)c1ccc(Cn2ccc(NC(=O)c3nc(C)oc3-c3cccc(C(F)(F)F)c3)n2)o1.

What is the InChIKey of N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?

The InChIKey is IBGPZWFLZYTXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4/c1-12(30)17-7-6-16(33-17)11-29-9-8-18(28-29)27-21(31)19-20(32-13(2)26-19)14-4-3-5-15(10-14)22(23,24)25/h3-10H,11H2,1-2H3,(H,27,28,31).

What are the key properties of N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?

N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 458.40 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-3-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 66928928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).