1-ethyl-4-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-N-phenylpyrazole-3-carboxamide

C24H17F5N4O4 — CID 19404728

About 1-ethyl-4-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-N-phenylpyrazole-3-carboxamide

1-ethyl-4-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-N-phenylpyrazole-3-carboxamide (PubChem CID 19404728) has the molecular formula C24H17F5N4O4 and a molecular weight of 520.41 g/mol. Its IUPAC name is 1-ethyl-4-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-N-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-4-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-N-phenylpyrazole-3-carboxamide
• PubChem CID: 19404728
• Molecular Formula: C24H17F5N4O4
• Molecular Weight: 520.41 g/mol
• Exact Mass: 520.12
• IUPAC Name: 1-ethyl-4-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-N-phenylpyrazole-3-carboxamide
• SMILES: CCn1cc(NC(=O)c2ccc(COc3c(F)c(F)c(F)c(F)c3F)o2)c(C(=O)Nc2ccccc2)n1
• InChI: InChI=1S/C24H17F5N4O4/c1-2-33-10-14(21(32-33)24(35)30-12-6-4-3-5-7-12)31-23(34)15-9-8-13(37-15)11-36-22-19(28)17(26)16(25)18(27)20(22)29/h3-10H,2,11H2,1H3,(H,30,35)(H,31,34)
• InChIKey: OHMGMCLFNRAATR-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 98.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.41
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 1-ethyl-4-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-N-phenylpyrazole-3-carboxamide?

The IUPAC name of 1-ethyl-4-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-N-phenylpyrazole-3-carboxamide (CID 19404728) is 1-ethyl-4-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-N-phenylpyrazole-3-carboxamide.

What is the SMILES notation for 1-ethyl-4-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-N-phenylpyrazole-3-carboxamide?

The canonical SMILES for 1-ethyl-4-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-N-phenylpyrazole-3-carboxamide is CCn1cc(NC(=O)c2ccc(COc3c(F)c(F)c(F)c(F)c3F)o2)c(C(=O)Nc2ccccc2)n1.

What is the InChIKey of 1-ethyl-4-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-N-phenylpyrazole-3-carboxamide?

The InChIKey is OHMGMCLFNRAATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F5N4O4/c1-2-33-10-14(21(32-33)24(35)30-12-6-4-3-5-7-12)31-23(34)15-9-8-13(37-15)11-36-22-19(28)17(26)16(25)18(27)20(22)29/h3-10H,2,11H2,1H3,(H,30,35)(H,31,34).

What are the key properties of 1-ethyl-4-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-N-phenylpyrazole-3-carboxamide?

1-ethyl-4-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-N-phenylpyrazole-3-carboxamide has a molecular weight of 520.41 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-N-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 19404728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).