2-[3-[[5-amino-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]methyl]pyridin-1-ium-1-yl]ethanol

C18H21N6O+ — CID 136981781

IUPAC2-[3-[[5-amino-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]methyl]pyridin-1-ium-1-yl]ethanol
SMILESCc1ccc(/N=N/c2cnn(Cc3ccc[n+](CCO)c3)c2N)cc1
InChIInChI=1S/C18H21N6O/c1-14-4-6-16(7-5-14)21-22-17-11-20-24(18(17)19)13-15-3-2-8-23(12-15)9-10-25/h2-8,11-12,25H,9-10,13,19H2,1H3/q+1/b22-21+
InChIKeyIKVLHYIQJDWXTH-QURGRASLSA-N
MW337.41 g/mol
LogP2.52
Rot. Bonds6

About 2-[3-[[5-amino-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]methyl]pyridin-1-ium-1-yl]ethanol

2-[3-[[5-amino-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]methyl]pyridin-1-ium-1-yl]ethanol (PubChem CID 136981781) has the molecular formula C18H21N6O+ and a molecular weight of 337.41 g/mol. Its IUPAC name is 2-[3-[[5-amino-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]methyl]pyridin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[[5-amino-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]methyl]pyridin-1-ium-1-yl]ethanol
PubChem CID136981781
Molecular FormulaC18H21N6O+
Molecular Weight337.41 g/mol
Exact Mass337.18
IUPAC Name2-[3-[[5-amino-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]methyl]pyridin-1-ium-1-yl]ethanol
SMILESCc1ccc(/N=N/c2cnn(Cc3ccc[n+](CCO)c3)c2N)cc1
InChIInChI=1S/C18H21N6O/c1-14-4-6-16(7-5-14)21-22-17-11-20-24(18(17)19)13-15-3-2-8-23(12-15)9-10-25/h2-8,11-12,25H,9-10,13,19H2,1H3/q+1/b22-21+
InChIKeyIKVLHYIQJDWXTH-QURGRASLSA-N
XLogP2.52
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.52
H-Bond Donors ≤ 52
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 2-[3-[[5-amino-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]methyl]pyridin-1-ium-1-yl]ethanol?
The IUPAC name of 2-[3-[[5-amino-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]methyl]pyridin-1-ium-1-yl]ethanol (CID 136981781) is 2-[3-[[5-amino-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]methyl]pyridin-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[3-[[5-amino-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]methyl]pyridin-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[3-[[5-amino-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]methyl]pyridin-1-ium-1-yl]ethanol is Cc1ccc(/N=N/c2cnn(Cc3ccc[n+](CCO)c3)c2N)cc1.
What is the InChIKey of 2-[3-[[5-amino-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]methyl]pyridin-1-ium-1-yl]ethanol?
The InChIKey is IKVLHYIQJDWXTH-QURGRASLSA-N. The full InChI is InChI=1S/C18H21N6O/c1-14-4-6-16(7-5-14)21-22-17-11-20-24(18(17)19)13-15-3-2-8-23(12-15)9-10-25/h2-8,11-12,25H,9-10,13,19H2,1H3/q+1/b22-21+.
What are the key properties of 2-[3-[[5-amino-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]methyl]pyridin-1-ium-1-yl]ethanol?
2-[3-[[5-amino-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]methyl]pyridin-1-ium-1-yl]ethanol has a molecular weight of 337.41 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-amino-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]methyl]pyridin-1-ium-1-yl]ethanol is sourced from PubChem (CID 136981781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).