N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide

C24H20BrCl2N3O3 — CID 19345106

About N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19345106) has the molecular formula C24H20BrCl2N3O3 and a molecular weight of 549.25 g/mol. Its IUPAC name is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19345106
• Molecular Formula: C24H20BrCl2N3O3
• Molecular Weight: 549.25 g/mol
• Exact Mass: 547.01
• IUPAC Name: N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1cccc(C)c1OCc1ccc(C(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)o1
• InChI: InChI=1S/C24H20BrCl2N3O3/c1-14-4-3-5-15(2)22(14)32-13-17-7-9-21(33-17)24(31)28-23-18(25)12-30(29-23)11-16-6-8-19(26)20(27)10-16/h3-10,12H,11,13H2,1-2H3,(H,28,29,31)
• InChIKey: ZCCVQBSENFROLK-UHFFFAOYSA-N
• XLogP: 7.04
• 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	549.25
LogP ≤ 5	7.04
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-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide (CID 19345106) is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide is Cc1cccc(C)c1OCc1ccc(C(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)o1.

What is the InChIKey of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide?

The InChIKey is ZCCVQBSENFROLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrCl2N3O3/c1-14-4-3-5-15(2)22(14)32-13-17-7-9-21(33-17)24(31)28-23-18(25)12-30(29-23)11-16-6-8-19(26)20(27)10-16/h3-10,12H,11,13H2,1-2H3,(H,28,29,31).

What are the key properties of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide?

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 549.25 g/mol, XLogP of 7.04, 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-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19345106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).