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

C23H14Cl6FN3O3 — CID 19339273

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

N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19339273) has the molecular formula C23H14Cl6FN3O3 and a molecular weight of 612.10 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19339273
• Molecular Formula: C23H14Cl6FN3O3
• Molecular Weight: 612.10 g/mol
• Exact Mass: 608.92
• IUPAC Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1cc(NC(=O)c2ccc(COc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)o2)nn1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C23H14Cl6FN3O3/c1-10-7-16(32-33(10)8-12-13(24)3-2-4-14(12)30)31-23(34)15-6-5-11(36-15)9-35-22-20(28)18(26)17(25)19(27)21(22)29/h2-7H,8-9H2,1H3,(H,31,32,34)
• InChIKey: UOXIFUYLWVBYQK-UHFFFAOYSA-N
• XLogP: 8.72
• 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	612.10
LogP ≤ 5	8.72
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-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide (CID 19339273) is N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide is Cc1cc(NC(=O)c2ccc(COc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)o2)nn1Cc1c(F)cccc1Cl.

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

The InChIKey is UOXIFUYLWVBYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl6FN3O3/c1-10-7-16(32-33(10)8-12-13(24)3-2-4-14(12)30)31-23(34)15-6-5-11(36-15)9-35-22-20(28)18(26)17(25)19(27)21(22)29/h2-7H,8-9H2,1H3,(H,31,32,34).

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

N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 612.10 g/mol, XLogP of 8.72, 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-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19339273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).