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

C21H24F2N5NaO — CID 160990193

IUPACsodium;(E)-3-ethoxyprop-2-enenitrile;(4-fluorophenyl)methanamine;1-(4-fluorophenyl)pyrazol-3-amine;hydride
SMILESCCO/C=C/C#N.NCc1ccc(F)cc1.Nc1ccn(-c2ccc(F)cc2)n1.[H-].[Na+]
InChIInChI=1S/C9H8FN3.C7H8FN.C5H7NO.Na.H/c10-7-1-3-8(4-2-7)13-6-5-9(11)12-13;8-7-3-1-6(5-9)2-4-7;1-2-7-5-3-4-6;;/h1-6H,(H2,11,12);1-4H,5,9H2;3,5H,2H2,1H3;;/q;;;+1;-1/b;;5-3+;;
InChIKeyXEHANXXUTDBXGO-DDBCBOQRSA-N
MW423.44 g/mol
LogP1.05
Rot. Bonds4

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

sodium;(E)-3-ethoxyprop-2-enenitrile;(4-fluorophenyl)methanamine;1-(4-fluorophenyl)pyrazol-3-amine;hydride (PubChem CID 160990193) has the molecular formula C21H24F2N5NaO and a molecular weight of 423.44 g/mol. Its IUPAC name is sodium;(E)-3-ethoxyprop-2-enenitrile;(4-fluorophenyl)methanamine;1-(4-fluorophenyl)pyrazol-3-amine;hydride.

Molecular Properties

Compound Namesodium;(E)-3-ethoxyprop-2-enenitrile;(4-fluorophenyl)methanamine;1-(4-fluorophenyl)pyrazol-3-amine;hydride
PubChem CID160990193
Molecular FormulaC21H24F2N5NaO
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Namesodium;(E)-3-ethoxyprop-2-enenitrile;(4-fluorophenyl)methanamine;1-(4-fluorophenyl)pyrazol-3-amine;hydride
SMILESCCO/C=C/C#N.NCc1ccc(F)cc1.Nc1ccn(-c2ccc(F)cc2)n1.[H-].[Na+]
InChIInChI=1S/C9H8FN3.C7H8FN.C5H7NO.Na.H/c10-7-1-3-8(4-2-7)13-6-5-9(11)12-13;8-7-3-1-6(5-9)2-4-7;1-2-7-5-3-4-6;;/h1-6H,(H2,11,12);1-4H,5,9H2;3,5H,2H2,1H3;;/q;;;+1;-1/b;;5-3+;;
InChIKeyXEHANXXUTDBXGO-DDBCBOQRSA-N
XLogP1.05
TPSA102.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 51.05
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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Related Compounds

4-(3-amino-1H-pyrazol-1-yl)-3-fluorobenzonitrile
CID 61176771
1-(4-Cyano-2-fluorophenyl)-3-(dimethylsulfamoylamino)pyrazole
CID 122138745
N-benzyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 21272311
1-(4-fluoro-2-methylphenyl)-1H-pyrazol-3-amine
CID 63860526
1-(4-Fluorophenyl)-4-phenylpyrazol-3-amine
CID 70304107
N-benzyl-1-[3-(2,2,2-trifluoroethyl)phenyl]pyrazol-3-amine
CID 70473721
1-(4-Ethyl-2-fluorophenyl)pyrazol-3-amine
CID 71001730
1-(4-Ethyl-3-fluorophenyl)pyrazol-3-amine
CID 71001979
1-(3-Fluoro-4-methylphenyl)pyrazol-3-amine
CID 89142540
1-(2-Fluoro-4-methylphenyl)pyrazol-3-amine
CID 89142576
1-Benzyl-N-(1-(4-fluorophenyl)pyrazol-3-YL)piperidin-4-amine
CID 132010541
1-[4-(Aminomethyl)-2-fluorophenyl]pyrazol-3-amine
CID 143818099

Frequently Asked Questions

What is the IUPAC name of sodium;(E)-3-ethoxyprop-2-enenitrile;(4-fluorophenyl)methanamine;1-(4-fluorophenyl)pyrazol-3-amine;hydride?
The IUPAC name of sodium;(E)-3-ethoxyprop-2-enenitrile;(4-fluorophenyl)methanamine;1-(4-fluorophenyl)pyrazol-3-amine;hydride (CID 160990193) is sodium;(E)-3-ethoxyprop-2-enenitrile;(4-fluorophenyl)methanamine;1-(4-fluorophenyl)pyrazol-3-amine;hydride.
What is the SMILES notation for sodium;(E)-3-ethoxyprop-2-enenitrile;(4-fluorophenyl)methanamine;1-(4-fluorophenyl)pyrazol-3-amine;hydride?
The canonical SMILES for sodium;(E)-3-ethoxyprop-2-enenitrile;(4-fluorophenyl)methanamine;1-(4-fluorophenyl)pyrazol-3-amine;hydride is CCO/C=C/C#N.NCc1ccc(F)cc1.Nc1ccn(-c2ccc(F)cc2)n1.[H-].[Na+].
What is the InChIKey of sodium;(E)-3-ethoxyprop-2-enenitrile;(4-fluorophenyl)methanamine;1-(4-fluorophenyl)pyrazol-3-amine;hydride?
The InChIKey is XEHANXXUTDBXGO-DDBCBOQRSA-N. The full InChI is InChI=1S/C9H8FN3.C7H8FN.C5H7NO.Na.H/c10-7-1-3-8(4-2-7)13-6-5-9(11)12-13;8-7-3-1-6(5-9)2-4-7;1-2-7-5-3-4-6;;/h1-6H,(H2,11,12);1-4H,5,9H2;3,5H,2H2,1H3;;/q;;;+1;-1/b;;5-3+;;.
What are the key properties of sodium;(E)-3-ethoxyprop-2-enenitrile;(4-fluorophenyl)methanamine;1-(4-fluorophenyl)pyrazol-3-amine;hydride?
sodium;(E)-3-ethoxyprop-2-enenitrile;(4-fluorophenyl)methanamine;1-(4-fluorophenyl)pyrazol-3-amine;hydride has a molecular weight of 423.44 g/mol, XLogP of 1.05, 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;(4-fluorophenyl)methanamine;1-(4-fluorophenyl)pyrazol-3-amine;hydride is sourced from PubChem (CID 160990193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).