4-[(2-methoxyphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-5-amine chloride

C17H19ClN6O — CID 137001175

IUPAC4-[(2-methoxyphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-5-amine chloride
SMILESCOc1ccccc1/N=N/c1cnn(Cc2ccc[n+](C)c2)c1N.[Cl-]
InChIInChI=1S/C17H19N6O.ClH/c1-22-9-5-6-13(11-22)12-23-17(18)15(10-19-23)21-20-14-7-3-4-8-16(14)24-2;/h3-11H,12,18H2,1-2H3;1H/q+1;/p-1/b21-20+;
InChIKeyYEJWKDKODSUQCO-ANVLNOONSA-M
MW358.83 g/mol
LogP-0.23
Rot. Bonds5

About 4-[(2-methoxyphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-5-amine chloride

4-[(2-methoxyphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-5-amine chloride (PubChem CID 137001175) has the molecular formula C17H19ClN6O and a molecular weight of 358.83 g/mol. Its IUPAC name is 4-[(2-methoxyphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-5-amine chloride.

Molecular Properties

Compound Name4-[(2-methoxyphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-5-amine chloride
PubChem CID137001175
Molecular FormulaC17H19ClN6O
Molecular Weight358.83 g/mol
Exact Mass358.13
IUPAC Name4-[(2-methoxyphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-5-amine chloride
SMILESCOc1ccccc1/N=N/c1cnn(Cc2ccc[n+](C)c2)c1N.[Cl-]
InChIInChI=1S/C17H19N6O.ClH/c1-22-9-5-6-13(11-22)12-23-17(18)15(10-19-23)21-20-14-7-3-4-8-16(14)24-2;/h3-11H,12,18H2,1-2H3;1H/q+1;/p-1/b21-20+;
InChIKeyYEJWKDKODSUQCO-ANVLNOONSA-M
XLogP-0.23
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxyphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-5-amine chloride?
The IUPAC name of 4-[(2-methoxyphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-5-amine chloride (CID 137001175) is 4-[(2-methoxyphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-5-amine chloride.
What is the SMILES notation for 4-[(2-methoxyphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-5-amine chloride?
The canonical SMILES for 4-[(2-methoxyphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-5-amine chloride is COc1ccccc1/N=N/c1cnn(Cc2ccc[n+](C)c2)c1N.[Cl-].
What is the InChIKey of 4-[(2-methoxyphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-5-amine chloride?
The InChIKey is YEJWKDKODSUQCO-ANVLNOONSA-M. The full InChI is InChI=1S/C17H19N6O.ClH/c1-22-9-5-6-13(11-22)12-23-17(18)15(10-19-23)21-20-14-7-3-4-8-16(14)24-2;/h3-11H,12,18H2,1-2H3;1H/q+1;/p-1/b21-20+;.
What are the key properties of 4-[(2-methoxyphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-5-amine chloride?
4-[(2-methoxyphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-5-amine chloride has a molecular weight of 358.83 g/mol, XLogP of -0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxyphenyl)diazenyl]-1-[(1-methylpyridin-1-ium-3-yl)methyl]pyrazol-5-amine chloride is sourced from PubChem (CID 137001175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).