sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine

C22H33N8NaO3 — CID 159115982

About sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine

sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine (PubChem CID 159115982) has the molecular formula C22H33N8NaO3 and a molecular weight of 480.55 g/mol. Its IUPAC name is sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine.

Molecular Properties

• Compound Name: sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine
• PubChem CID: 159115982
• Molecular Formula: C22H33N8NaO3
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.26
• IUPAC Name: sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine
• SMILES: CCO.CCO/C=C/C#N.CC[O-].NNc1cccnc1.Nc1ccn(-c2cccnc2)n1.[Na+]
• InChI: InChI=1S/C8H8N4.C5H7N3.C5H7NO.C2H6O.C2H5O.Na/c9-8-3-5-12(11-8)7-2-1-4-10-6-7;6-8-5-2-1-3-7-4-5;1-2-7-5-3-4-6;2*1-2-3;/h1-6H,(H2,9,11);1-4,8H,6H2;3,5H,2H2,1H3;3H,2H2,1H3;2H2,1H3;/q;;;;-1;+1/b;;5-3+
• InChIKey: KFBXOUCQLXZLNC-MBYCXNACSA-N
• XLogP: -1.35
• TPSA: 183.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine?

The IUPAC name of sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine (CID 159115982) is sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine.

What is the SMILES notation for sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine?

The canonical SMILES for sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine is CCO.CCO/C=C/C#N.CC[O-].NNc1cccnc1.Nc1ccn(-c2cccnc2)n1.[Na+].

What is the InChIKey of sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine?

The InChIKey is KFBXOUCQLXZLNC-MBYCXNACSA-N. The full InChI is InChI=1S/C8H8N4.C5H7N3.C5H7NO.C2H6O.C2H5O.Na/c9-8-3-5-12(11-8)7-2-1-4-10-6-7;6-8-5-2-1-3-7-4-5;1-2-7-5-3-4-6;2*1-2-3;/h1-6H,(H2,9,11);1-4,8H,6H2;3,5H,2H2,1H3;3H,2H2,1H3;2H2,1H3;/q;;;;-1;+1/b;;5-3+;;;.

What are the key properties of sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine?

sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine has a molecular weight of 480.55 g/mol, XLogP of -1.35, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;ethanol;ethanolate;(E)-3-ethoxyprop-2-enenitrile;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine is sourced from PubChem (CID 159115982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).