Cadralazine

C₁₂H₂₁N₅O₃ — CID 2515

About Cadralazine

Cadralazine (PubChem CID 2515) has the molecular formula C₁₂H₂₁N₅O₃ and a molecular weight of 283.33 g/mol. Its IUPAC name is ethyl N-[[6-[ethyl(2-hydroxypropyl)amino]pyridazin-3-yl]amino]carbamate.

Molecular Properties

• Compound Name: Cadralazine
• PubChem CID: 2515
• Molecular Formula: C₁₂H₂₁N₅O₃
• Molecular Weight: 283.33 g/mol
• Exact Mass: 283.16
• IUPAC Name: ethyl N-[[6-[ethyl(2-hydroxypropyl)amino]pyridazin-3-yl]amino]carbamate
• SMILES: CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1
• InChI: InChI=1S/C12H21N5O3/c1-4-17(8-9(3)18)11-7-6-10(13-15-11)14-16-12(19)20-5-2/h6-7,9,18H,4-5,8H2,1-3H3,(H,13,14)(H,16,19)
• InChIKey: QLTVVOATEHFXLT-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	283.33
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Cadralazine?

The IUPAC name of Cadralazine (CID 2515) is ethyl N-[[6-[ethyl(2-hydroxypropyl)amino]pyridazin-3-yl]amino]carbamate.

What is the SMILES notation for Cadralazine?

The canonical SMILES for Cadralazine is CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1.

What is the InChIKey of Cadralazine?

The InChIKey is QLTVVOATEHFXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-4-17(8-9(3)18)11-7-6-10(13-15-11)14-16-12(19)20-5-2/h6-7,9,18H,4-5,8H2,1-3H3,(H,13,14)(H,16,19).

What are the key properties of Cadralazine?

Cadralazine has a molecular weight of 283.33 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Cadralazine is sourced from PubChem (CID 2515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2515 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 461 — approved-drug record (CC BY-SA 4.0)

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