N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide

C25H23BrClN3O3 — CID 19417052

About N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19417052) has the molecular formula C25H23BrClN3O3 and a molecular weight of 528.83 g/mol. Its IUPAC name is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19417052
• Molecular Formula: C25H23BrClN3O3
• Molecular Weight: 528.83 g/mol
• Exact Mass: 527.06
• IUPAC Name: N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1cc(OCc2ccc(C(=O)Nc3cccc(Cn4nc(C)c(Br)c4C)c3)o2)ccc1Cl
• InChI: InChI=1S/C25H23BrClN3O3/c1-15-11-20(7-9-22(15)27)32-14-21-8-10-23(33-21)25(31)28-19-6-4-5-18(12-19)13-30-17(3)24(26)16(2)29-30/h4-12H,13-14H2,1-3H3,(H,28,31)
• InChIKey: CKFAJUKVUORHAM-UHFFFAOYSA-N
• XLogP: 6.70
• 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	528.83
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide (CID 19417052) is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide is Cc1cc(OCc2ccc(C(=O)Nc3cccc(Cn4nc(C)c(Br)c4C)c3)o2)ccc1Cl.

What is the InChIKey of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide?

The InChIKey is CKFAJUKVUORHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClN3O3/c1-15-11-20(7-9-22(15)27)32-14-21-8-10-23(33-21)25(31)28-19-6-4-5-18(12-19)13-30-17(3)24(26)16(2)29-30/h4-12H,13-14H2,1-3H3,(H,28,31).

What are the key properties of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide?

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 528.83 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19417052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).