[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone

C22H22F4N4O3 — CID 19333769

About [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone

[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone (PubChem CID 19333769) has the molecular formula C22H22F4N4O3 and a molecular weight of 466.44 g/mol. Its IUPAC name is [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone
• PubChem CID: 19333769
• Molecular Formula: C22H22F4N4O3
• Molecular Weight: 466.44 g/mol
• Exact Mass: 466.16
• IUPAC Name: [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone
• SMILES: Cc1nn(C)cc1CN1CCN(C(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)o2)CC1
• InChI: InChI=1S/C22H22F4N4O3/c1-13-14(10-28(2)27-13)11-29-5-7-30(8-6-29)22(31)18-4-3-15(33-18)12-32-21-19(25)16(23)9-17(24)20(21)26/h3-4,9-10H,5-8,11-12H2,1-2H3
• InChIKey: AEWKTSBBBOLDCQ-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 63.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
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 [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone?

The IUPAC name of [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone (CID 19333769) is [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone.

What is the SMILES notation for [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone?

The canonical SMILES for [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone is Cc1nn(C)cc1CN1CCN(C(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)o2)CC1.

What is the InChIKey of [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone?

The InChIKey is AEWKTSBBBOLDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O3/c1-13-14(10-28(2)27-13)11-29-5-7-30(8-6-29)22(31)18-4-3-15(33-18)12-32-21-19(25)16(23)9-17(24)20(21)26/h3-4,9-10H,5-8,11-12H2,1-2H3.

What are the key properties of [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone?

[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone has a molecular weight of 466.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 19333769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).