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

C22H13ClF5N3O3 — CID 19402750

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

N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19402750) has the molecular formula C22H13ClF5N3O3 and a molecular weight of 497.81 g/mol. Its IUPAC name is N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19402750
• Molecular Formula: C22H13ClF5N3O3
• Molecular Weight: 497.81 g/mol
• Exact Mass: 497.06
• IUPAC Name: N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide
• SMILES: O=C(Nc1nn(Cc2cccc(F)c2)cc1Cl)c1ccc(COc2c(F)c(F)cc(F)c2F)o1
• InChI: InChI=1S/C22H13ClF5N3O3/c23-14-9-31(8-11-2-1-3-12(24)6-11)30-21(14)29-22(32)17-5-4-13(34-17)10-33-20-18(27)15(25)7-16(26)19(20)28/h1-7,9H,8,10H2,(H,29,30,32)
• InChIKey: KCFOIOOPGNBERE-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.81
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide (CID 19402750) is N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide is O=C(Nc1nn(Cc2cccc(F)c2)cc1Cl)c1ccc(COc2c(F)c(F)cc(F)c2F)o1.

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

The InChIKey is KCFOIOOPGNBERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF5N3O3/c23-14-9-31(8-11-2-1-3-12(24)6-11)30-21(14)29-22(32)17-5-4-13(34-17)10-33-20-18(27)15(25)7-16(26)19(20)28/h1-7,9H,8,10H2,(H,29,30,32).

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

N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 497.81 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19402750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).