5-[1-(3,5-dichloro-4-pyridinyl)propoxy]-1-(oxan-2-yl)indazole-3-carbaldehyde

C21H21Cl2N3O3 — CID 162373759

About 5-[1-(3,5-dichloro-4-pyridinyl)propoxy]-1-(oxan-2-yl)indazole-3-carbaldehyde

5-[1-(3,5-dichloro-4-pyridinyl)propoxy]-1-(oxan-2-yl)indazole-3-carbaldehyde (PubChem CID 162373759) has the molecular formula C21H21Cl2N3O3 and a molecular weight of 434.32 g/mol. Its IUPAC name is 5-[1-(3,5-dichloro-4-pyridinyl)propoxy]-1-(oxan-2-yl)indazole-3-carbaldehyde.

Molecular Properties

• Compound Name: 5-[1-(3,5-dichloro-4-pyridinyl)propoxy]-1-(oxan-2-yl)indazole-3-carbaldehyde
• PubChem CID: 162373759
• Molecular Formula: C21H21Cl2N3O3
• Molecular Weight: 434.32 g/mol
• Exact Mass: 433.10
• IUPAC Name: 5-[1-(3,5-dichloro-4-pyridinyl)propoxy]-1-(oxan-2-yl)indazole-3-carbaldehyde
• SMILES: CCC(Oc1ccc2c(c1)c(C=O)nn2C1CCCCO1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C21H21Cl2N3O3/c1-2-19(21-15(22)10-24-11-16(21)23)29-13-6-7-18-14(9-13)17(12-27)25-26(18)20-5-3-4-8-28-20/h6-7,9-12,19-20H,2-5,8H2,1H3
• InChIKey: IPOFZAZOFQMVIE-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.32
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)propoxy]-1-(oxan-2-yl)indazole-3-carbaldehyde?

The IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)propoxy]-1-(oxan-2-yl)indazole-3-carbaldehyde (CID 162373759) is 5-[1-(3,5-dichloro-4-pyridinyl)propoxy]-1-(oxan-2-yl)indazole-3-carbaldehyde.

What is the SMILES notation for 5-[1-(3,5-dichloro-4-pyridinyl)propoxy]-1-(oxan-2-yl)indazole-3-carbaldehyde?

The canonical SMILES for 5-[1-(3,5-dichloro-4-pyridinyl)propoxy]-1-(oxan-2-yl)indazole-3-carbaldehyde is CCC(Oc1ccc2c(c1)c(C=O)nn2C1CCCCO1)c1c(Cl)cncc1Cl.

What is the InChIKey of 5-[1-(3,5-dichloro-4-pyridinyl)propoxy]-1-(oxan-2-yl)indazole-3-carbaldehyde?

The InChIKey is IPOFZAZOFQMVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3/c1-2-19(21-15(22)10-24-11-16(21)23)29-13-6-7-18-14(9-13)17(12-27)25-26(18)20-5-3-4-8-28-20/h6-7,9-12,19-20H,2-5,8H2,1H3.

What are the key properties of 5-[1-(3,5-dichloro-4-pyridinyl)propoxy]-1-(oxan-2-yl)indazole-3-carbaldehyde?

5-[1-(3,5-dichloro-4-pyridinyl)propoxy]-1-(oxan-2-yl)indazole-3-carbaldehyde has a molecular weight of 434.32 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3,5-dichloro-4-pyridinyl)propoxy]-1-(oxan-2-yl)indazole-3-carbaldehyde is sourced from PubChem (CID 162373759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).