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

C23H24F6N5NaO — CID 160525663

IUPACsodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[3-(trifluoromethyl)phenyl]methanamine;1-[3-(trifluoromethyl)phenyl]pyrazol-3-amine
SMILESCCO/C=C/C#N.NCc1cccc(C(F)(F)F)c1.Nc1ccn(-c2cccc(C(F)(F)F)c2)n1.[H-].[Na+]
InChIInChI=1S/C10H8F3N3.C8H8F3N.C5H7NO.Na.H/c11-10(12,13)7-2-1-3-8(6-7)16-5-4-9(14)15-16;9-8(10,11)7-3-1-2-6(4-7)5-12;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+;;
InChIKeyLHLPWIKTEHNZGL-DDBCBOQRSA-N
MW523.46 g/mol
LogP2.81
Rot. Bonds4

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

sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[3-(trifluoromethyl)phenyl]methanamine;1-[3-(trifluoromethyl)phenyl]pyrazol-3-amine (PubChem CID 160525663) 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;[3-(trifluoromethyl)phenyl]methanamine;1-[3-(trifluoromethyl)phenyl]pyrazol-3-amine.

Molecular Properties

Compound Namesodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[3-(trifluoromethyl)phenyl]methanamine;1-[3-(trifluoromethyl)phenyl]pyrazol-3-amine
PubChem CID160525663
Molecular FormulaC23H24F6N5NaO
Molecular Weight523.46 g/mol
Exact Mass523.18
IUPAC Namesodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[3-(trifluoromethyl)phenyl]methanamine;1-[3-(trifluoromethyl)phenyl]pyrazol-3-amine
SMILESCCO/C=C/C#N.NCc1cccc(C(F)(F)F)c1.Nc1ccn(-c2cccc(C(F)(F)F)c2)n1.[H-].[Na+]
InChIInChI=1S/C10H8F3N3.C8H8F3N.C5H7NO.Na.H/c11-10(12,13)7-2-1-3-8(6-7)16-5-4-9(14)15-16;9-8(10,11)7-3-1-2-6(4-7)5-12;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+;;
InChIKeyLHLPWIKTEHNZGL-DDBCBOQRSA-N
XLogP2.81
TPSA102.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[3-(trifluoromethyl)phenyl]methanamine;1-[3-(trifluoromethyl)phenyl]pyrazol-3-amine?
The IUPAC name of sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[3-(trifluoromethyl)phenyl]methanamine;1-[3-(trifluoromethyl)phenyl]pyrazol-3-amine (CID 160525663) is sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[3-(trifluoromethyl)phenyl]methanamine;1-[3-(trifluoromethyl)phenyl]pyrazol-3-amine.
What is the SMILES notation for sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[3-(trifluoromethyl)phenyl]methanamine;1-[3-(trifluoromethyl)phenyl]pyrazol-3-amine?
The canonical SMILES for sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[3-(trifluoromethyl)phenyl]methanamine;1-[3-(trifluoromethyl)phenyl]pyrazol-3-amine is CCO/C=C/C#N.NCc1cccc(C(F)(F)F)c1.Nc1ccn(-c2cccc(C(F)(F)F)c2)n1.[H-].[Na+].
What is the InChIKey of sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[3-(trifluoromethyl)phenyl]methanamine;1-[3-(trifluoromethyl)phenyl]pyrazol-3-amine?
The InChIKey is LHLPWIKTEHNZGL-DDBCBOQRSA-N. The full InChI is InChI=1S/C10H8F3N3.C8H8F3N.C5H7NO.Na.H/c11-10(12,13)7-2-1-3-8(6-7)16-5-4-9(14)15-16;9-8(10,11)7-3-1-2-6(4-7)5-12;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;[3-(trifluoromethyl)phenyl]methanamine;1-[3-(trifluoromethyl)phenyl]pyrazol-3-amine?
sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[3-(trifluoromethyl)phenyl]methanamine;1-[3-(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;[3-(trifluoromethyl)phenyl]methanamine;1-[3-(trifluoromethyl)phenyl]pyrazol-3-amine is sourced from PubChem (CID 160525663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).