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

C26H26BrN3O3 — CID 19450886

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

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19450886) has the molecular formula C26H26BrN3O3 and a molecular weight of 508.42 g/mol. Its IUPAC name is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19450886
• Molecular Formula: C26H26BrN3O3
• Molecular Weight: 508.42 g/mol
• Exact Mass: 507.12
• IUPAC Name: N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1ccc(OCc2ccc(C(=O)Nc3cccc(Cn4nc(C)c(Br)c4C)c3)o2)cc1C
• InChI: InChI=1S/C26H26BrN3O3/c1-16-8-9-22(12-17(16)2)32-15-23-10-11-24(33-23)26(31)28-21-7-5-6-20(13-21)14-30-19(4)25(27)18(3)29-30/h5-13H,14-15H2,1-4H3,(H,28,31)
• InChIKey: CUMCSEKNVFCBHY-UHFFFAOYSA-N
• XLogP: 6.35
• 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	508.42
LogP ≤ 5	6.35
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-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide (CID 19450886) is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide is Cc1ccc(OCc2ccc(C(=O)Nc3cccc(Cn4nc(C)c(Br)c4C)c3)o2)cc1C.

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

The InChIKey is CUMCSEKNVFCBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O3/c1-16-8-9-22(12-17(16)2)32-15-23-10-11-24(33-23)26(31)28-21-7-5-6-20(13-21)14-30-19(4)25(27)18(3)29-30/h5-13H,14-15H2,1-4H3,(H,28,31).

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

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 508.42 g/mol, XLogP of 6.35, 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-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19450886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).