N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide

C22H16BrClFN3O4 — CID 19408792

About N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19408792) has the molecular formula C22H16BrClFN3O4 and a molecular weight of 520.74 g/mol. Its IUPAC name is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19408792
• Molecular Formula: C22H16BrClFN3O4
• Molecular Weight: 520.74 g/mol
• Exact Mass: 519.00
• IUPAC Name: N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide
• SMILES: O=C(Nc1cnn(COc2ccc(Br)cc2)c1)c1ccc(COc2ccc(F)cc2Cl)o1
• InChI: InChI=1S/C22H16BrClFN3O4/c23-14-1-4-17(5-2-14)31-13-28-11-16(10-26-28)27-22(29)21-8-6-18(32-21)12-30-20-7-3-15(25)9-19(20)24/h1-11H,12-13H2,(H,27,29)
• InChIKey: XBUKIRQTIBVYST-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 78.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.74
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide (CID 19408792) is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide is O=C(Nc1cnn(COc2ccc(Br)cc2)c1)c1ccc(COc2ccc(F)cc2Cl)o1.

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

The InChIKey is XBUKIRQTIBVYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClFN3O4/c23-14-1-4-17(5-2-14)31-13-28-11-16(10-26-28)27-22(29)21-8-6-18(32-21)12-30-20-7-3-15(25)9-19(20)24/h1-11H,12-13H2,(H,27,29).

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

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 520.74 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19408792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).