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

C16H16Cl2N6 — CID 137001237

IUPAC4-[(2-chlorophenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine chloride
SMILESC[n+]1ccc(Cn2ncc(/N=N/c3ccccc3Cl)c2N)cc1.[Cl-]
InChIInChI=1S/C16H16ClN6.ClH/c1-22-8-6-12(7-9-22)11-23-16(18)15(10-19-23)21-20-14-5-3-2-4-13(14)17;/h2-10H,11,18H2,1H3;1H/q+1;/p-1/b21-20+;
InChIKeyRJOKJKAUNUULQK-ANVLNOONSA-M
MW363.25 g/mol
LogP0.41
Rot. Bonds4

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

4-[(2-chlorophenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine chloride (PubChem CID 137001237) has the molecular formula C16H16Cl2N6 and a molecular weight of 363.25 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine chloride.

Molecular Properties

Compound Name4-[(2-chlorophenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine chloride
PubChem CID137001237
Molecular FormulaC16H16Cl2N6
Molecular Weight363.25 g/mol
Exact Mass362.08
IUPAC Name4-[(2-chlorophenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine chloride
SMILESC[n+]1ccc(Cn2ncc(/N=N/c3ccccc3Cl)c2N)cc1.[Cl-]
InChIInChI=1S/C16H16ClN6.ClH/c1-22-8-6-12(7-9-22)11-23-16(18)15(10-19-23)21-20-14-5-3-2-4-13(14)17;/h2-10H,11,18H2,1H3;1H/q+1;/p-1/b21-20+;
InChIKeyRJOKJKAUNUULQK-ANVLNOONSA-M
XLogP0.41
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 50.41
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 4-[(2-chlorophenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine chloride?
The IUPAC name of 4-[(2-chlorophenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine chloride (CID 137001237) is 4-[(2-chlorophenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine chloride.
What is the SMILES notation for 4-[(2-chlorophenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine chloride?
The canonical SMILES for 4-[(2-chlorophenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine chloride is C[n+]1ccc(Cn2ncc(/N=N/c3ccccc3Cl)c2N)cc1.[Cl-].
What is the InChIKey of 4-[(2-chlorophenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine chloride?
The InChIKey is RJOKJKAUNUULQK-ANVLNOONSA-M. The full InChI is InChI=1S/C16H16ClN6.ClH/c1-22-8-6-12(7-9-22)11-23-16(18)15(10-19-23)21-20-14-5-3-2-4-13(14)17;/h2-10H,11,18H2,1H3;1H/q+1;/p-1/b21-20+;.
What are the key properties of 4-[(2-chlorophenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine chloride?
4-[(2-chlorophenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine chloride has a molecular weight of 363.25 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine chloride is sourced from PubChem (CID 137001237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).