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

C24H16Cl2F5N3O3 — CID 19337718

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

N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19337718) has the molecular formula C24H16Cl2F5N3O3 and a molecular weight of 560.31 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19337718
• Molecular Formula: C24H16Cl2F5N3O3
• Molecular Weight: 560.31 g/mol
• Exact Mass: 559.05
• IUPAC Name: N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1
• InChI: InChI=1S/C24H16Cl2F5N3O3/c1-10-22(11(2)34(33-10)8-13-14(25)4-3-5-15(13)26)32-24(35)16-7-6-12(37-16)9-36-23-20(30)18(28)17(27)19(29)21(23)31/h3-7H,8-9H2,1-2H3,(H,32,35)
• InChIKey: DUPVMSOJVFLRFT-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.31
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide (CID 19337718) is N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide is Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1.

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

The InChIKey is DUPVMSOJVFLRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F5N3O3/c1-10-22(11(2)34(33-10)8-13-14(25)4-3-5-15(13)26)32-24(35)16-7-6-12(37-16)9-36-23-20(30)18(28)17(27)19(29)21(23)31/h3-7H,8-9H2,1-2H3,(H,32,35).

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

N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 560.31 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19337718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).