N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide

C22H14ClF4N3O4 — CID 19408578

About N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide

N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19408578) has the molecular formula C22H14ClF4N3O4 and a molecular weight of 495.82 g/mol. Its IUPAC name is N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19408578
• Molecular Formula: C22H14ClF4N3O4
• Molecular Weight: 495.82 g/mol
• Exact Mass: 495.06
• IUPAC Name: N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide
• SMILES: O=C(Nc1cnn(COc2cccc(Cl)c2)c1)c1ccc(COc2c(F)c(F)cc(F)c2F)o1
• InChI: InChI=1S/C22H14ClF4N3O4/c23-12-2-1-3-14(6-12)33-11-30-9-13(8-28-30)29-22(31)18-5-4-15(34-18)10-32-21-19(26)16(24)7-17(25)20(21)27/h1-9H,10-11H2,(H,29,31)
• InChIKey: MXKWMPRGZDHUML-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 78.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.82
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide (CID 19408578) is N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide is O=C(Nc1cnn(COc2cccc(Cl)c2)c1)c1ccc(COc2c(F)c(F)cc(F)c2F)o1.

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

The InChIKey is MXKWMPRGZDHUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N3O4/c23-12-2-1-3-14(6-12)33-11-30-9-13(8-28-30)29-22(31)18-5-4-15(34-18)10-32-21-19(26)16(24)7-17(25)20(21)27/h1-9H,10-11H2,(H,29,31).

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

N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 495.82 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19408578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).