N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methoxy-5-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)-1H-pyrazol-3-yl]methanimine

C15H9Cl2F6N5O3S — CID 57289466

About N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methoxy-5-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)-1H-pyrazol-3-yl]methanimine

N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methoxy-5-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)-1H-pyrazol-3-yl]methanimine (PubChem CID 57289466) has the molecular formula C15H9Cl2F6N5O3S and a molecular weight of 524.23 g/mol. Its IUPAC name is N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methoxy-5-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)-1H-pyrazol-3-yl]methanimine.

Molecular Properties

• Compound Name: N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methoxy-5-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)-1H-pyrazol-3-yl]methanimine
• PubChem CID: 57289466
• Molecular Formula: C15H9Cl2F6N5O3S
• Molecular Weight: 524.23 g/mol
• Exact Mass: 522.97
• IUPAC Name: N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methoxy-5-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)-1H-pyrazol-3-yl]methanimine
• SMILES: C=NC1(OC)C(S(=O)C(F)(F)F)=C(c2ncon2)NN1c1c(Cl)cc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C15H9Cl2F6N5O3S/c1-24-14(30-2)11(32(29)15(21,22)23)9(12-25-5-31-27-12)26-28(14)10-7(16)3-6(4-8(10)17)13(18,19)20/h3-5,26H,1H2,2H3
• InChIKey: QOIRFWGLRYJAJL-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 92.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.23
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methoxy-5-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)-1H-pyrazol-3-yl]methanimine?

The IUPAC name of N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methoxy-5-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)-1H-pyrazol-3-yl]methanimine (CID 57289466) is N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methoxy-5-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)-1H-pyrazol-3-yl]methanimine.

What is the SMILES notation for N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methoxy-5-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)-1H-pyrazol-3-yl]methanimine?

The canonical SMILES for N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methoxy-5-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)-1H-pyrazol-3-yl]methanimine is C=NC1(OC)C(S(=O)C(F)(F)F)=C(c2ncon2)NN1c1c(Cl)cc(C(F)(F)F)cc1Cl.

What is the InChIKey of N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methoxy-5-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)-1H-pyrazol-3-yl]methanimine?

The InChIKey is QOIRFWGLRYJAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F6N5O3S/c1-24-14(30-2)11(32(29)15(21,22)23)9(12-25-5-31-27-12)26-28(14)10-7(16)3-6(4-8(10)17)13(18,19)20/h3-5,26H,1H2,2H3.

What are the key properties of N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methoxy-5-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)-1H-pyrazol-3-yl]methanimine?

N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methoxy-5-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)-1H-pyrazol-3-yl]methanimine has a molecular weight of 524.23 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methoxy-5-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)-1H-pyrazol-3-yl]methanimine is sourced from PubChem (CID 57289466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).