sodium;(3-chloro-4-fluorophenyl)methanamine;1-(3-chloro-4-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride

C21H22Cl2F2N5NaO — CID 161020114

About sodium;(3-chloro-4-fluorophenyl)methanamine;1-(3-chloro-4-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride

sodium;(3-chloro-4-fluorophenyl)methanamine;1-(3-chloro-4-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride (PubChem CID 161020114) has the molecular formula C21H22Cl2F2N5NaO and a molecular weight of 492.33 g/mol. Its IUPAC name is sodium;(3-chloro-4-fluorophenyl)methanamine;1-(3-chloro-4-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride.

Molecular Properties

• Compound Name: sodium;(3-chloro-4-fluorophenyl)methanamine;1-(3-chloro-4-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride
• PubChem CID: 161020114
• Molecular Formula: C21H22Cl2F2N5NaO
• Molecular Weight: 492.33 g/mol
• Exact Mass: 491.11
• IUPAC Name: sodium;(3-chloro-4-fluorophenyl)methanamine;1-(3-chloro-4-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride
• SMILES: CCO/C=C/C#N.NCc1ccc(F)c(Cl)c1.Nc1ccn(-c2ccc(F)c(Cl)c2)n1.[H-].[Na+]
• InChI: InChI=1S/C9H7ClFN3.C7H7ClFN.C5H7NO.Na.H/c10-7-5-6(1-2-8(7)11)14-4-3-9(12)13-14;8-6-3-5(4-10)1-2-7(6)9;1-2-7-5-3-4-6;;/h1-5H,(H2,12,13);1-3H,4,10H2;3,5H,2H2,1H3;;/q;;;+1;-1/b;;5-3+
• InChIKey: HVVAJCCACVUQSJ-DDBCBOQRSA-N
• XLogP: 2.36
• TPSA: 102.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.33
LogP ≤ 5	2.36
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;(3-chloro-4-fluorophenyl)methanamine;1-(3-chloro-4-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride?

The IUPAC name of sodium;(3-chloro-4-fluorophenyl)methanamine;1-(3-chloro-4-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride (CID 161020114) is sodium;(3-chloro-4-fluorophenyl)methanamine;1-(3-chloro-4-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride.

What is the SMILES notation for sodium;(3-chloro-4-fluorophenyl)methanamine;1-(3-chloro-4-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride?

The canonical SMILES for sodium;(3-chloro-4-fluorophenyl)methanamine;1-(3-chloro-4-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride is CCO/C=C/C#N.NCc1ccc(F)c(Cl)c1.Nc1ccn(-c2ccc(F)c(Cl)c2)n1.[H-].[Na+].

What is the InChIKey of sodium;(3-chloro-4-fluorophenyl)methanamine;1-(3-chloro-4-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride?

The InChIKey is HVVAJCCACVUQSJ-DDBCBOQRSA-N. The full InChI is InChI=1S/C9H7ClFN3.C7H7ClFN.C5H7NO.Na.H/c10-7-5-6(1-2-8(7)11)14-4-3-9(12)13-14;8-6-3-5(4-10)1-2-7(6)9;1-2-7-5-3-4-6;;/h1-5H,(H2,12,13);1-3H,4,10H2;3,5H,2H2,1H3;;/q;;;+1;-1/b;;5-3+;;.

What are the key properties of sodium;(3-chloro-4-fluorophenyl)methanamine;1-(3-chloro-4-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride?

sodium;(3-chloro-4-fluorophenyl)methanamine;1-(3-chloro-4-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride has a molecular weight of 492.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(3-chloro-4-fluorophenyl)methanamine;1-(3-chloro-4-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride is sourced from PubChem (CID 161020114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).