sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[4-(trifluoromethyl)phenyl]methanamine;1-[4-(trifluoromethyl)phenyl]pyrazol-3-amine

C23H24F6N5NaO — CID 160785617

About sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[4-(trifluoromethyl)phenyl]methanamine;1-[4-(trifluoromethyl)phenyl]pyrazol-3-amine

sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[4-(trifluoromethyl)phenyl]methanamine;1-[4-(trifluoromethyl)phenyl]pyrazol-3-amine (PubChem CID 160785617) has the molecular formula C23H24F6N5NaO and a molecular weight of 523.46 g/mol. Its IUPAC name is sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[4-(trifluoromethyl)phenyl]methanamine;1-[4-(trifluoromethyl)phenyl]pyrazol-3-amine.

Molecular Properties

• Compound Name: sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[4-(trifluoromethyl)phenyl]methanamine;1-[4-(trifluoromethyl)phenyl]pyrazol-3-amine
• PubChem CID: 160785617
• Molecular Formula: C23H24F6N5NaO
• Molecular Weight: 523.46 g/mol
• Exact Mass: 523.18
• IUPAC Name: sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[4-(trifluoromethyl)phenyl]methanamine;1-[4-(trifluoromethyl)phenyl]pyrazol-3-amine
• SMILES: CCO/C=C/C#N.NCc1ccc(C(F)(F)F)cc1.Nc1ccn(-c2ccc(C(F)(F)F)cc2)n1.[H-].[Na+]
• InChI: InChI=1S/C10H8F3N3.C8H8F3N.C5H7NO.Na.H/c11-10(12,13)7-1-3-8(4-2-7)16-6-5-9(14)15-16;9-8(10,11)7-3-1-6(5-12)2-4-7;1-2-7-5-3-4-6;;/h1-6H,(H2,14,15);1-4H,5,12H2;3,5H,2H2,1H3;;/q;;;+1;-1/b;;5-3+
• InChIKey: KSBVBUHAYWTJKN-DDBCBOQRSA-N
• XLogP: 2.81
• TPSA: 102.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.46
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[4-(trifluoromethyl)phenyl]methanamine;1-[4-(trifluoromethyl)phenyl]pyrazol-3-amine?

The IUPAC name of sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[4-(trifluoromethyl)phenyl]methanamine;1-[4-(trifluoromethyl)phenyl]pyrazol-3-amine (CID 160785617) is sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[4-(trifluoromethyl)phenyl]methanamine;1-[4-(trifluoromethyl)phenyl]pyrazol-3-amine.

What is the SMILES notation for sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[4-(trifluoromethyl)phenyl]methanamine;1-[4-(trifluoromethyl)phenyl]pyrazol-3-amine?

The canonical SMILES for sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[4-(trifluoromethyl)phenyl]methanamine;1-[4-(trifluoromethyl)phenyl]pyrazol-3-amine is CCO/C=C/C#N.NCc1ccc(C(F)(F)F)cc1.Nc1ccn(-c2ccc(C(F)(F)F)cc2)n1.[H-].[Na+].

What is the InChIKey of sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[4-(trifluoromethyl)phenyl]methanamine;1-[4-(trifluoromethyl)phenyl]pyrazol-3-amine?

The InChIKey is KSBVBUHAYWTJKN-DDBCBOQRSA-N. The full InChI is InChI=1S/C10H8F3N3.C8H8F3N.C5H7NO.Na.H/c11-10(12,13)7-1-3-8(4-2-7)16-6-5-9(14)15-16;9-8(10,11)7-3-1-6(5-12)2-4-7;1-2-7-5-3-4-6;;/h1-6H,(H2,14,15);1-4H,5,12H2;3,5H,2H2,1H3;;/q;;;+1;-1/b;;5-3+;;.

What are the key properties of sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[4-(trifluoromethyl)phenyl]methanamine;1-[4-(trifluoromethyl)phenyl]pyrazol-3-amine?

sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[4-(trifluoromethyl)phenyl]methanamine;1-[4-(trifluoromethyl)phenyl]pyrazol-3-amine has a molecular weight of 523.46 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[4-(trifluoromethyl)phenyl]methanamine;1-[4-(trifluoromethyl)phenyl]pyrazol-3-amine is sourced from PubChem (CID 160785617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).