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

C21H22Cl2F2N5NaO — CID 160982846

IUPACsodium;(4-chloro-3-fluorophenyl)methanamine;1-(4-chloro-3-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride
SMILESCCO/C=C/C#N.NCc1ccc(Cl)c(F)c1.Nc1ccn(-c2ccc(Cl)c(F)c2)n1.[H-].[Na+]
InChIInChI=1S/C9H7ClFN3.C7H7ClFN.C5H7NO.Na.H/c10-7-2-1-6(5-8(7)11)14-4-3-9(12)13-14;8-6-2-1-5(4-10)3-7(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+;;
InChIKeyXUFSOVPVOFPHLP-DDBCBOQRSA-N
MW492.33 g/mol
LogP2.36
Rot. Bonds4

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

sodium;(4-chloro-3-fluorophenyl)methanamine;1-(4-chloro-3-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride (PubChem CID 160982846) has the molecular formula C21H22Cl2F2N5NaO and a molecular weight of 492.33 g/mol. Its IUPAC name is sodium;(4-chloro-3-fluorophenyl)methanamine;1-(4-chloro-3-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride.

Molecular Properties

Compound Namesodium;(4-chloro-3-fluorophenyl)methanamine;1-(4-chloro-3-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride
PubChem CID160982846
Molecular FormulaC21H22Cl2F2N5NaO
Molecular Weight492.33 g/mol
Exact Mass491.11
IUPAC Namesodium;(4-chloro-3-fluorophenyl)methanamine;1-(4-chloro-3-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride
SMILESCCO/C=C/C#N.NCc1ccc(Cl)c(F)c1.Nc1ccn(-c2ccc(Cl)c(F)c2)n1.[H-].[Na+]
InChIInChI=1S/C9H7ClFN3.C7H7ClFN.C5H7NO.Na.H/c10-7-2-1-6(5-8(7)11)14-4-3-9(12)13-14;8-6-2-1-5(4-10)3-7(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+;;
InChIKeyXUFSOVPVOFPHLP-DDBCBOQRSA-N
XLogP2.36
TPSA102.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.33
LogP ≤ 52.36
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;(4-chloro-3-fluorophenyl)methanamine;1-(4-chloro-3-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride?
The IUPAC name of sodium;(4-chloro-3-fluorophenyl)methanamine;1-(4-chloro-3-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride (CID 160982846) is sodium;(4-chloro-3-fluorophenyl)methanamine;1-(4-chloro-3-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride.
What is the SMILES notation for sodium;(4-chloro-3-fluorophenyl)methanamine;1-(4-chloro-3-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride?
The canonical SMILES for sodium;(4-chloro-3-fluorophenyl)methanamine;1-(4-chloro-3-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride is CCO/C=C/C#N.NCc1ccc(Cl)c(F)c1.Nc1ccn(-c2ccc(Cl)c(F)c2)n1.[H-].[Na+].
What is the InChIKey of sodium;(4-chloro-3-fluorophenyl)methanamine;1-(4-chloro-3-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride?
The InChIKey is XUFSOVPVOFPHLP-DDBCBOQRSA-N. The full InChI is InChI=1S/C9H7ClFN3.C7H7ClFN.C5H7NO.Na.H/c10-7-2-1-6(5-8(7)11)14-4-3-9(12)13-14;8-6-2-1-5(4-10)3-7(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;(4-chloro-3-fluorophenyl)methanamine;1-(4-chloro-3-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride?
sodium;(4-chloro-3-fluorophenyl)methanamine;1-(4-chloro-3-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;(4-chloro-3-fluorophenyl)methanamine;1-(4-chloro-3-fluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride is sourced from PubChem (CID 160982846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).