1-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-methylmethanimine

C21H22Cl2N4O2 — CID 170288490

About 1-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-methylmethanimine

1-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-methylmethanimine (PubChem CID 170288490) has the molecular formula C21H22Cl2N4O2 and a molecular weight of 433.34 g/mol. Its IUPAC name is 1-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-methylmethanimine.

Molecular Properties

• Compound Name: 1-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-methylmethanimine
• PubChem CID: 170288490
• Molecular Formula: C21H22Cl2N4O2
• Molecular Weight: 433.34 g/mol
• Exact Mass: 432.11
• IUPAC Name: 1-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-methylmethanimine
• SMILES: C/N=C/c1nn(C2CCCCO2)c2ccc(OC(C)c3c(Cl)cncc3Cl)cc12
• InChI: InChI=1S/C21H22Cl2N4O2/c1-13(21-16(22)10-25-11-17(21)23)29-14-6-7-19-15(9-14)18(12-24-2)26-27(19)20-5-3-4-8-28-20/h6-7,9-13,20H,3-5,8H2,1-2H3/b24-12+
• InChIKey: YAVKOKLCLQRVDB-WYMPLXKRSA-N
• XLogP: 5.63
• TPSA: 61.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.34
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-methylmethanimine?

The IUPAC name of 1-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-methylmethanimine (CID 170288490) is 1-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-methylmethanimine.

What is the SMILES notation for 1-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-methylmethanimine?

The canonical SMILES for 1-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-methylmethanimine is C/N=C/c1nn(C2CCCCO2)c2ccc(OC(C)c3c(Cl)cncc3Cl)cc12.

What is the InChIKey of 1-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-methylmethanimine?

The InChIKey is YAVKOKLCLQRVDB-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2/c1-13(21-16(22)10-25-11-17(21)23)29-14-6-7-19-15(9-14)18(12-24-2)26-27(19)20-5-3-4-8-28-20/h6-7,9-13,20H,3-5,8H2,1-2H3/b24-12+.

What are the key properties of 1-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-methylmethanimine?

1-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-methylmethanimine has a molecular weight of 433.34 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-methylmethanimine is sourced from PubChem (CID 170288490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).