N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide

C24H19Cl4N3O3 — CID 19412139

About N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide

N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19412139) has the molecular formula C24H19Cl4N3O3 and a molecular weight of 539.25 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19412139
• Molecular Formula: C24H19Cl4N3O3
• Molecular Weight: 539.25 g/mol
• Exact Mass: 537.02
• IUPAC Name: N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1
• InChI: InChI=1S/C24H19Cl4N3O3/c1-13-22(14(2)31(30-13)11-15-5-3-4-6-18(15)26)29-24(32)21-8-7-17(34-21)12-33-23-19(27)9-16(25)10-20(23)28/h3-10H,11-12H2,1-2H3,(H,29,32)
• InChIKey: IJMGHSIRJVKQAE-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.25
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide (CID 19412139) is N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide is Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1.

What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide?

The InChIKey is IJMGHSIRJVKQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl4N3O3/c1-13-22(14(2)31(30-13)11-15-5-3-4-6-18(15)26)29-24(32)21-8-7-17(34-21)12-33-23-19(27)9-16(25)10-20(23)28/h3-10H,11-12H2,1-2H3,(H,29,32).

What are the key properties of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide?

N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 539.25 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19412139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).