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

C21H23BrClN3O3 — CID 19417132

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

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19417132) has the molecular formula C21H23BrClN3O3 and a molecular weight of 480.79 g/mol. Its IUPAC name is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19417132
• Molecular Formula: C21H23BrClN3O3
• Molecular Weight: 480.79 g/mol
• Exact Mass: 479.06
• IUPAC Name: N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1cc(OCc2ccc(C(=O)NCCCn3nc(C)c(Br)c3C)o2)ccc1Cl
• InChI: InChI=1S/C21H23BrClN3O3/c1-13-11-16(5-7-18(13)23)28-12-17-6-8-19(29-17)21(27)24-9-4-10-26-15(3)20(22)14(2)25-26/h5-8,11H,4,9-10,12H2,1-3H3,(H,24,27)
• InChIKey: URDSBYLDRVNKQA-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.79
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide (CID 19417132) is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide is Cc1cc(OCc2ccc(C(=O)NCCCn3nc(C)c(Br)c3C)o2)ccc1Cl.

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

The InChIKey is URDSBYLDRVNKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O3/c1-13-11-16(5-7-18(13)23)28-12-17-6-8-19(29-17)21(27)24-9-4-10-26-15(3)20(22)14(2)25-26/h5-8,11H,4,9-10,12H2,1-3H3,(H,24,27).

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

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 480.79 g/mol, XLogP of 5.22, 8 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)propyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19417132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).