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

C17H18ClN6+ — CID 137001246

IUPAC4-[(4-chloro-2-methylphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine
SMILESCc1cc(Cl)ccc1/N=N/c1cnn(Cc2cc[n+](C)cc2)c1N
InChIInChI=1S/C17H18ClN6/c1-12-9-14(18)3-4-15(12)21-22-16-10-20-24(17(16)19)11-13-5-7-23(2)8-6-13/h3-10H,11,19H2,1-2H3/q+1/b22-21+
InChIKeyZKNJKINLRAUMIZ-QURGRASLSA-N
MW341.83 g/mol
LogP3.72
Rot. Bonds4

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

4-[(4-chloro-2-methylphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine (PubChem CID 137001246) has the molecular formula C17H18ClN6+ and a molecular weight of 341.83 g/mol. Its IUPAC name is 4-[(4-chloro-2-methylphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine.

Molecular Properties

Compound Name4-[(4-chloro-2-methylphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine
PubChem CID137001246
Molecular FormulaC17H18ClN6+
Molecular Weight341.83 g/mol
Exact Mass341.13
IUPAC Name4-[(4-chloro-2-methylphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine
SMILESCc1cc(Cl)ccc1/N=N/c1cnn(Cc2cc[n+](C)cc2)c1N
InChIInChI=1S/C17H18ClN6/c1-12-9-14(18)3-4-15(12)21-22-16-10-20-24(17(16)19)11-13-5-7-23(2)8-6-13/h3-10H,11,19H2,1-2H3/q+1/b22-21+
InChIKeyZKNJKINLRAUMIZ-QURGRASLSA-N
XLogP3.72
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.83
LogP ≤ 53.72
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-[(4-chloro-2-methylphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine?
The IUPAC name of 4-[(4-chloro-2-methylphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine (CID 137001246) is 4-[(4-chloro-2-methylphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine.
What is the SMILES notation for 4-[(4-chloro-2-methylphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine?
The canonical SMILES for 4-[(4-chloro-2-methylphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine is Cc1cc(Cl)ccc1/N=N/c1cnn(Cc2cc[n+](C)cc2)c1N.
What is the InChIKey of 4-[(4-chloro-2-methylphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine?
The InChIKey is ZKNJKINLRAUMIZ-QURGRASLSA-N. The full InChI is InChI=1S/C17H18ClN6/c1-12-9-14(18)3-4-15(12)21-22-16-10-20-24(17(16)19)11-13-5-7-23(2)8-6-13/h3-10H,11,19H2,1-2H3/q+1/b22-21+.
What are the key properties of 4-[(4-chloro-2-methylphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine?
4-[(4-chloro-2-methylphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine has a molecular weight of 341.83 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-methylphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-4-yl)methyl]pyrazol-5-amine is sourced from PubChem (CID 137001246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).