3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzaldehyde

C17H19ClN4O2 — CID 152762852

IUPAC3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzaldehyde
SMILESO=Cc1cccc(OCCN2CCN(c3ccc(Cl)nn3)CC2)c1
InChIInChI=1S/C17H19ClN4O2/c18-16-4-5-17(20-19-16)22-8-6-21(7-9-22)10-11-24-15-3-1-2-14(12-15)13-23/h1-5,12-13H,6-11H2
InChIKeyUHZCXSOMWVRUTA-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.14
Rot. Bonds6

About 3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzaldehyde

3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzaldehyde (PubChem CID 152762852) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzaldehyde
PubChem CID152762852
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzaldehyde
SMILESO=Cc1cccc(OCCN2CCN(c3ccc(Cl)nn3)CC2)c1
InChIInChI=1S/C17H19ClN4O2/c18-16-4-5-17(20-19-16)22-8-6-21(7-9-22)10-11-24-15-3-1-2-14(12-15)13-23/h1-5,12-13H,6-11H2
InChIKeyUHZCXSOMWVRUTA-UHFFFAOYSA-N
XLogP2.14
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzaldehyde?
The IUPAC name of 3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzaldehyde (CID 152762852) is 3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzaldehyde.
What is the SMILES notation for 3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzaldehyde?
The canonical SMILES for 3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzaldehyde is O=Cc1cccc(OCCN2CCN(c3ccc(Cl)nn3)CC2)c1.
What is the InChIKey of 3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzaldehyde?
The InChIKey is UHZCXSOMWVRUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c18-16-4-5-17(20-19-16)22-8-6-21(7-9-22)10-11-24-15-3-1-2-14(12-15)13-23/h1-5,12-13H,6-11H2.
What are the key properties of 3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzaldehyde?
3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzaldehyde has a molecular weight of 346.82 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzaldehyde is sourced from PubChem (CID 152762852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).