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

C21H22F4N5NaO — CID 162054931

IUPACsodium;(3,4-difluorophenyl)methanamine;1-(3,4-difluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride
SMILESCCO/C=C/C#N.NCc1ccc(F)c(F)c1.Nc1ccn(-c2ccc(F)c(F)c2)n1.[H-].[Na+]
InChIInChI=1S/C9H7F2N3.C7H7F2N.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+;;
InChIKeyKZFSWOWPMQNJMY-DDBCBOQRSA-N
MW459.42 g/mol
LogP1.33
Rot. Bonds4

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

sodium;(3,4-difluorophenyl)methanamine;1-(3,4-difluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride (PubChem CID 162054931) has the molecular formula C21H22F4N5NaO and a molecular weight of 459.42 g/mol. Its IUPAC name is sodium;(3,4-difluorophenyl)methanamine;1-(3,4-difluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride.

Molecular Properties

Compound Namesodium;(3,4-difluorophenyl)methanamine;1-(3,4-difluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride
PubChem CID162054931
Molecular FormulaC21H22F4N5NaO
Molecular Weight459.42 g/mol
Exact Mass459.17
IUPAC Namesodium;(3,4-difluorophenyl)methanamine;1-(3,4-difluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride
SMILESCCO/C=C/C#N.NCc1ccc(F)c(F)c1.Nc1ccn(-c2ccc(F)c(F)c2)n1.[H-].[Na+]
InChIInChI=1S/C9H7F2N3.C7H7F2N.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+;;
InChIKeyKZFSWOWPMQNJMY-DDBCBOQRSA-N
XLogP1.33
TPSA102.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 51.33
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-fluoro-2-methylphenyl)-1H-pyrazol-3-amine
CID 63860526
1-(3-Fluoro-4-methylphenyl)pyrazol-3-amine
CID 89142540
1-(2-Fluoro-4-methylphenyl)pyrazol-3-amine
CID 89142576
1-[4-(Aminomethyl)-2-fluorophenyl]pyrazol-3-amine
CID 143818099
2-[4-(diethylamino)phenyl]-N'-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]ethanimidamide
CID 151448408
2-[4-(dimethylamino)phenyl]-N'-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]ethanimidamide
CID 152331054
1-(4-Ethyl-2,3,5,6-tetrafluorophenyl)pyrazol-3-amine
CID 153749235
sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[3-(trifluoromethyl)phenyl]methanamine;1-[3-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 160525663
sodium;(E)-3-ethoxyprop-2-enenitrile;hydride;[4-(trifluoromethyl)phenyl]methanamine;1-[4-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 160785617
1-[1-(2,6-Difluorophenyl)propan-2-yl]-3-(1-phenylpyrazol-3-yl)urea
CID 55912604
2-(3-amino-1H-pyrazol-1-yl)-6-fluorobenzonitrile
CID 61176963

Frequently Asked Questions

What is the IUPAC name of sodium;(3,4-difluorophenyl)methanamine;1-(3,4-difluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride?
The IUPAC name of sodium;(3,4-difluorophenyl)methanamine;1-(3,4-difluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride (CID 162054931) is sodium;(3,4-difluorophenyl)methanamine;1-(3,4-difluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride.
What is the SMILES notation for sodium;(3,4-difluorophenyl)methanamine;1-(3,4-difluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride?
The canonical SMILES for sodium;(3,4-difluorophenyl)methanamine;1-(3,4-difluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride is CCO/C=C/C#N.NCc1ccc(F)c(F)c1.Nc1ccn(-c2ccc(F)c(F)c2)n1.[H-].[Na+].
What is the InChIKey of sodium;(3,4-difluorophenyl)methanamine;1-(3,4-difluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride?
The InChIKey is KZFSWOWPMQNJMY-DDBCBOQRSA-N. The full InChI is InChI=1S/C9H7F2N3.C7H7F2N.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;(3,4-difluorophenyl)methanamine;1-(3,4-difluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride?
sodium;(3,4-difluorophenyl)methanamine;1-(3,4-difluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride has a molecular weight of 459.42 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3,4-difluorophenyl)methanamine;1-(3,4-difluorophenyl)pyrazol-3-amine;(E)-3-ethoxyprop-2-enenitrile;hydride is sourced from PubChem (CID 162054931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).