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

C17H16F3N6+ — CID 137001112

IUPAC1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine
SMILESC[n+]1ccc(Cn2ncc(/N=N/c3ccc(C(F)(F)F)cc3)c2N)cc1
InChIInChI=1S/C17H16F3N6/c1-25-8-6-12(7-9-25)11-26-16(21)15(10-22-26)24-23-14-4-2-13(3-5-14)17(18,19)20/h2-10H,11,21H2,1H3/q+1/b24-23+
InChIKeyCVQRYQFPAOYBPZ-WCWDXBQESA-N
MW361.35 g/mol
LogP3.77
Rot. Bonds4

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

1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine (PubChem CID 137001112) has the molecular formula C17H16F3N6+ and a molecular weight of 361.35 g/mol. Its IUPAC name is 1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine.

Molecular Properties

Compound Name1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine
PubChem CID137001112
Molecular FormulaC17H16F3N6+
Molecular Weight361.35 g/mol
Exact Mass361.14
IUPAC Name1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine
SMILESC[n+]1ccc(Cn2ncc(/N=N/c3ccc(C(F)(F)F)cc3)c2N)cc1
InChIInChI=1S/C17H16F3N6/c1-25-8-6-12(7-9-25)11-26-16(21)15(10-22-26)24-23-14-4-2-13(3-5-14)17(18,19)20/h2-10H,11,21H2,1H3/q+1/b24-23+
InChIKeyCVQRYQFPAOYBPZ-WCWDXBQESA-N
XLogP3.77
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.77
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-[[4-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine?
The IUPAC name of 1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine (CID 137001112) is 1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine.
What is the SMILES notation for 1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine?
The canonical SMILES for 1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine is C[n+]1ccc(Cn2ncc(/N=N/c3ccc(C(F)(F)F)cc3)c2N)cc1.
What is the InChIKey of 1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine?
The InChIKey is CVQRYQFPAOYBPZ-WCWDXBQESA-N. The full InChI is InChI=1S/C17H16F3N6/c1-25-8-6-12(7-9-25)11-26-16(21)15(10-22-26)24-23-14-4-2-13(3-5-14)17(18,19)20/h2-10H,11,21H2,1H3/q+1/b24-23+.
What are the key properties of 1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine?
1-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine has a molecular weight of 361.35 g/mol, XLogP of 3.77, 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-[[4-(trifluoromethyl)phenyl]diazenyl]pyrazol-5-amine is sourced from PubChem (CID 137001112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).