5-[(2-bromophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide

C23H17BrF3N3O3 — CID 19346796

About 5-[(2-bromophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide

5-[(2-bromophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 19346796) has the molecular formula C23H17BrF3N3O3 and a molecular weight of 520.31 g/mol. Its IUPAC name is 5-[(2-bromophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-bromophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide
• PubChem CID: 19346796
• Molecular Formula: C23H17BrF3N3O3
• Molecular Weight: 520.31 g/mol
• Exact Mass: 519.04
• IUPAC Name: 5-[(2-bromophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide
• SMILES: O=C(Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1)c1ccc(COc2ccccc2Br)o1
• InChI: InChI=1S/C23H17BrF3N3O3/c24-19-6-1-2-7-20(19)32-14-18-8-9-21(33-18)22(31)29-17-11-28-30(13-17)12-15-4-3-5-16(10-15)23(25,26)27/h1-11,13H,12,14H2,(H,29,31)
• InChIKey: FFKHVXIAVOFFKT-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.31
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[(2-bromophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide (CID 19346796) is 5-[(2-bromophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(2-bromophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide is O=C(Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1)c1ccc(COc2ccccc2Br)o1.

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

The InChIKey is FFKHVXIAVOFFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF3N3O3/c24-19-6-1-2-7-20(19)32-14-18-8-9-21(33-18)22(31)29-17-11-28-30(13-17)12-15-4-3-5-16(10-15)23(25,26)27/h1-11,13H,12,14H2,(H,29,31).

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

5-[(2-bromophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 520.31 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-bromophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19346796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).