N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide

C22H15BrCl3N3O3 — CID 19345093

About N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19345093) has the molecular formula C22H15BrCl3N3O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19345093
• Molecular Formula: C22H15BrCl3N3O3
• Molecular Weight: 555.64 g/mol
• Exact Mass: 552.94
• IUPAC Name: N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide
• SMILES: O=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)c1ccc(COc2ccc(Cl)cc2)o1
• InChI: InChI=1S/C22H15BrCl3N3O3/c23-17-11-29(10-13-1-7-18(25)19(26)9-13)28-21(17)27-22(30)20-8-6-16(32-20)12-31-15-4-2-14(24)3-5-15/h1-9,11H,10,12H2,(H,27,28,30)
• InChIKey: FDWGQAIJIPZRAR-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide (CID 19345093) is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide is O=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)c1ccc(COc2ccc(Cl)cc2)o1.

What is the InChIKey of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide?

The InChIKey is FDWGQAIJIPZRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrCl3N3O3/c23-17-11-29(10-13-1-7-18(25)19(26)9-13)28-21(17)27-22(30)20-8-6-16(32-20)12-31-15-4-2-14(24)3-5-15/h1-9,11H,10,12H2,(H,27,28,30).

What are the key properties of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide?

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 555.64 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19345093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).