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

C22H16Br2ClN3O4 — CID 19408811

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

5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 19408811) has the molecular formula C22H16Br2ClN3O4 and a molecular weight of 581.65 g/mol. Its IUPAC name is 5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide
• PubChem CID: 19408811
• Molecular Formula: C22H16Br2ClN3O4
• Molecular Weight: 581.65 g/mol
• Exact Mass: 578.92
• IUPAC Name: 5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide
• SMILES: O=C(Nc1cnn(COc2ccc(Br)cc2)c1)c1ccc(COc2ccc(Br)cc2Cl)o1
• InChI: InChI=1S/C22H16Br2ClN3O4/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(24)9-19(20)25/h1-11H,12-13H2,(H,27,29)
• InChIKey: UJZGOBSOOUUNGO-UHFFFAOYSA-N
• XLogP: 6.52
• 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	581.65
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide (CID 19408811) is 5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide.

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

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

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

The InChIKey is UJZGOBSOOUUNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Br2ClN3O4/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(24)9-19(20)25/h1-11H,12-13H2,(H,27,29).

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

5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 581.65 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19408811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).