N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide

C23H14ClF6N3O3 — CID 19345599

About N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19345599) has the molecular formula C23H14ClF6N3O3 and a molecular weight of 529.82 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19345599
• Molecular Formula: C23H14ClF6N3O3
• Molecular Weight: 529.82 g/mol
• Exact Mass: 529.06
• IUPAC Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1cc(NC(=O)c2ccc(COc3c(F)c(F)c(F)c(F)c3F)o2)nn1Cc1ccc(F)cc1Cl
• InChI: InChI=1S/C23H14ClF6N3O3/c1-10-6-16(32-33(10)8-11-2-3-12(25)7-14(11)24)31-23(34)15-5-4-13(36-15)9-35-22-20(29)18(27)17(26)19(28)21(22)30/h2-7H,8-9H2,1H3,(H,31,32,34)
• InChIKey: NOYQZTIFCBRFDA-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.82
LogP ≤ 5	6.15
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-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide (CID 19345599) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide is Cc1cc(NC(=O)c2ccc(COc3c(F)c(F)c(F)c(F)c3F)o2)nn1Cc1ccc(F)cc1Cl.

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

The InChIKey is NOYQZTIFCBRFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF6N3O3/c1-10-6-16(32-33(10)8-11-2-3-12(25)7-14(11)24)31-23(34)15-5-4-13(36-15)9-35-22-20(29)18(27)17(26)19(28)21(22)30/h2-7H,8-9H2,1H3,(H,31,32,34).

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 529.82 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19345599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).