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

C24H21BrFN3O3 — CID 19347201

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

N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19347201) has the molecular formula C24H21BrFN3O3 and a molecular weight of 498.35 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19347201
• Molecular Formula: C24H21BrFN3O3
• Molecular Weight: 498.35 g/mol
• Exact Mass: 497.08
• IUPAC Name: N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1cc(C)cc(OCc2ccc(C(=O)Nc3nn(Cc4ccc(F)cc4)cc3Br)o2)c1
• InChI: InChI=1S/C24H21BrFN3O3/c1-15-9-16(2)11-20(10-15)31-14-19-7-8-22(32-19)24(30)27-23-21(25)13-29(28-23)12-17-3-5-18(26)6-4-17/h3-11,13H,12,14H2,1-2H3,(H,27,28,30)
• InChIKey: ZBZKIEQWHPCACT-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.35
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide (CID 19347201) is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide is Cc1cc(C)cc(OCc2ccc(C(=O)Nc3nn(Cc4ccc(F)cc4)cc3Br)o2)c1.

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

The InChIKey is ZBZKIEQWHPCACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrFN3O3/c1-15-9-16(2)11-20(10-15)31-14-19-7-8-22(32-19)24(30)27-23-21(25)13-29(28-23)12-17-3-5-18(26)6-4-17/h3-11,13H,12,14H2,1-2H3,(H,27,28,30).

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

N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 498.35 g/mol, XLogP of 5.87, 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-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19347201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).