1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine chloride

C17H16ClF3N6 — CID 137001213

IUPAC1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine chloride
SMILESC[n+]1ccc(Cn2ncc(/N=N/c3ccccc3C(F)(F)F)c2N)cc1.[Cl-]
InChIInChI=1S/C17H16F3N6.ClH/c1-25-8-6-12(7-9-25)11-26-16(21)15(10-22-26)24-23-14-5-3-2-4-13(14)17(18,19)20;/h2-10H,11,21H2,1H3;1H/q+1;/p-1/b24-23+;
InChIKeyZIHFLASDJSUZPV-XMXXDQCKSA-M
MW396.80 g/mol
LogP0.78
Rot. Bonds4

About 1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine chloride

1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine chloride (PubChem CID 137001213) has the molecular formula C17H16ClF3N6 and a molecular weight of 396.80 g/mol. Its IUPAC name is 1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine chloride.

Molecular Properties

Compound Name1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine chloride
PubChem CID137001213
Molecular FormulaC17H16ClF3N6
Molecular Weight396.80 g/mol
Exact Mass396.11
IUPAC Name1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine chloride
SMILESC[n+]1ccc(Cn2ncc(/N=N/c3ccccc3C(F)(F)F)c2N)cc1.[Cl-]
InChIInChI=1S/C17H16F3N6.ClH/c1-25-8-6-12(7-9-25)11-26-16(21)15(10-22-26)24-23-14-5-3-2-4-13(14)17(18,19)20;/h2-10H,11,21H2,1H3;1H/q+1;/p-1/b24-23+;
InChIKeyZIHFLASDJSUZPV-XMXXDQCKSA-M
XLogP0.78
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.80
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine chloride?
The IUPAC name of 1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine chloride (CID 137001213) is 1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine chloride.
What is the SMILES notation for 1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine chloride?
The canonical SMILES for 1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine chloride is C[n+]1ccc(Cn2ncc(/N=N/c3ccccc3C(F)(F)F)c2N)cc1.[Cl-].
What is the InChIKey of 1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine chloride?
The InChIKey is ZIHFLASDJSUZPV-XMXXDQCKSA-M. The full InChI is InChI=1S/C17H16F3N6.ClH/c1-25-8-6-12(7-9-25)11-26-16(21)15(10-22-26)24-23-14-5-3-2-4-13(14)17(18,19)20;/h2-10H,11,21H2,1H3;1H/q+1;/p-1/b24-23+;.
What are the key properties of 1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine chloride?
1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine chloride has a molecular weight of 396.80 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine chloride is sourced from PubChem (CID 137001213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).