3,5-difluoro-4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzonitrile;4-(2,5-dimethylpyrazol-3-yl)oxy-3,5-difluorobenzonitrile

C24H17F4IN6O2 — CID 162172995

About 3,5-difluoro-4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzonitrile;4-(2,5-dimethylpyrazol-3-yl)oxy-3,5-difluorobenzonitrile

3,5-difluoro-4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzonitrile;4-(2,5-dimethylpyrazol-3-yl)oxy-3,5-difluorobenzonitrile (PubChem CID 162172995) has the molecular formula C24H17F4IN6O2 and a molecular weight of 624.34 g/mol. Its IUPAC name is 3,5-difluoro-4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzonitrile;4-(2,5-dimethylpyrazol-3-yl)oxy-3,5-difluorobenzonitrile.

Molecular Properties

• Compound Name: 3,5-difluoro-4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzonitrile;4-(2,5-dimethylpyrazol-3-yl)oxy-3,5-difluorobenzonitrile
• PubChem CID: 162172995
• Molecular Formula: C24H17F4IN6O2
• Molecular Weight: 624.34 g/mol
• Exact Mass: 624.04
• IUPAC Name: 3,5-difluoro-4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzonitrile;4-(2,5-dimethylpyrazol-3-yl)oxy-3,5-difluorobenzonitrile
• SMILES: Cc1cc(Oc2c(F)cc(C#N)cc2F)n(C)n1.Cc1nn(C)c(Oc2c(F)cc(C#N)cc2F)c1I
• InChI: InChI=1S/C12H8F2IN3O.C12H9F2N3O/c1-6-10(15)12(18(2)17-6)19-11-8(13)3-7(5-16)4-9(11)14;1-7-3-11(17(2)16-7)18-12-9(13)4-8(6-15)5-10(12)14/h3-4H,1-2H3;3-5H,1-2H3
• InChIKey: ZOANZOGLTHTIFY-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 101.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.34
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzonitrile;4-(2,5-dimethylpyrazol-3-yl)oxy-3,5-difluorobenzonitrile?

The IUPAC name of 3,5-difluoro-4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzonitrile;4-(2,5-dimethylpyrazol-3-yl)oxy-3,5-difluorobenzonitrile (CID 162172995) is 3,5-difluoro-4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzonitrile;4-(2,5-dimethylpyrazol-3-yl)oxy-3,5-difluorobenzonitrile.

What is the SMILES notation for 3,5-difluoro-4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzonitrile;4-(2,5-dimethylpyrazol-3-yl)oxy-3,5-difluorobenzonitrile?

The canonical SMILES for 3,5-difluoro-4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzonitrile;4-(2,5-dimethylpyrazol-3-yl)oxy-3,5-difluorobenzonitrile is Cc1cc(Oc2c(F)cc(C#N)cc2F)n(C)n1.Cc1nn(C)c(Oc2c(F)cc(C#N)cc2F)c1I.

What is the InChIKey of 3,5-difluoro-4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzonitrile;4-(2,5-dimethylpyrazol-3-yl)oxy-3,5-difluorobenzonitrile?

The InChIKey is ZOANZOGLTHTIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2IN3O.C12H9F2N3O/c1-6-10(15)12(18(2)17-6)19-11-8(13)3-7(5-16)4-9(11)14;1-7-3-11(17(2)16-7)18-12-9(13)4-8(6-15)5-10(12)14/h3-4H,1-2H3;3-5H,1-2H3.

What are the key properties of 3,5-difluoro-4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzonitrile;4-(2,5-dimethylpyrazol-3-yl)oxy-3,5-difluorobenzonitrile?

3,5-difluoro-4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzonitrile;4-(2,5-dimethylpyrazol-3-yl)oxy-3,5-difluorobenzonitrile has a molecular weight of 624.34 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzonitrile;4-(2,5-dimethylpyrazol-3-yl)oxy-3,5-difluorobenzonitrile is sourced from PubChem (CID 162172995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).