N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide

C22H17F8N3O3 — CID 4772219

About N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide

N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide (PubChem CID 4772219) has the molecular formula C22H17F8N3O3 and a molecular weight of 523.38 g/mol. Its IUPAC name is N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 4772219
• Molecular Formula: C22H17F8N3O3
• Molecular Weight: 523.38 g/mol
• Exact Mass: 523.11
• IUPAC Name: N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
• SMILES: O=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1
• InChI: InChI=1S/C22H17F8N3O3/c23-15-16(24)18(26)20(19(27)17(15)25)35-9-11-4-5-13(36-11)21(34)31-6-1-7-33-12(10-2-3-10)8-14(32-33)22(28,29)30/h4-5,8,10H,1-3,6-7,9H2,(H,31,34)
• InChIKey: NBOBUSZPWJSFLO-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.38
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide (CID 4772219) is N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide is O=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1.

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

The InChIKey is NBOBUSZPWJSFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F8N3O3/c23-15-16(24)18(26)20(19(27)17(15)25)35-9-11-4-5-13(36-11)21(34)31-6-1-7-33-12(10-2-3-10)8-14(32-33)22(28,29)30/h4-5,8,10H,1-3,6-7,9H2,(H,31,34).

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

N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 523.38 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 4772219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).