5-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide

C24H16Cl2F5N3O3 — CID 4765639

About 5-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide

5-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 4765639) has the molecular formula C24H16Cl2F5N3O3 and a molecular weight of 560.31 g/mol. Its IUPAC name is 5-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
• PubChem CID: 4765639
• Molecular Formula: C24H16Cl2F5N3O3
• Molecular Weight: 560.31 g/mol
• Exact Mass: 559.05
• IUPAC Name: 5-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
• SMILES: Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1
• InChI: InChI=1S/C24H16Cl2F5N3O3/c1-10-23(11(2)34(33-10)8-14-18(27)20(29)22(31)21(30)19(14)28)32-24(35)16-6-4-13(37-16)9-36-17-7-12(25)3-5-15(17)26/h3-7H,8-9H2,1-2H3,(H,32,35)
• InChIKey: PJFCQYWBFTXBTL-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 5-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?

The IUPAC name of 5-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (CID 4765639) is 5-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1.

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

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

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

5-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]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 5-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 4765639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).