methyl 4-[[5-amino-1-(pyridin-3-ylmethyl)pyrazol-4-yl]diazenyl]benzoate

C17H16N6O2 — CID 137001122

IUPACmethyl 4-[[5-amino-1-(pyridin-3-ylmethyl)pyrazol-4-yl]diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/c2cnn(Cc3cccnc3)c2N)cc1
InChIInChI=1S/C17H16N6O2/c1-25-17(24)13-4-6-14(7-5-13)21-22-15-10-20-23(16(15)18)11-12-3-2-8-19-9-12/h2-10H,11,18H2,1H3/b22-21+
InChIKeyLPQIQGWLWPJCEV-QURGRASLSA-N
MW336.36 g/mol
LogP3.11
Rot. Bonds5

About methyl 4-[[5-amino-1-(pyridin-3-ylmethyl)pyrazol-4-yl]diazenyl]benzoate

methyl 4-[[5-amino-1-(pyridin-3-ylmethyl)pyrazol-4-yl]diazenyl]benzoate (PubChem CID 137001122) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is methyl 4-[[5-amino-1-(pyridin-3-ylmethyl)pyrazol-4-yl]diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-amino-1-(pyridin-3-ylmethyl)pyrazol-4-yl]diazenyl]benzoate
PubChem CID137001122
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Namemethyl 4-[[5-amino-1-(pyridin-3-ylmethyl)pyrazol-4-yl]diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/c2cnn(Cc3cccnc3)c2N)cc1
InChIInChI=1S/C17H16N6O2/c1-25-17(24)13-4-6-14(7-5-13)21-22-15-10-20-23(16(15)18)11-12-3-2-8-19-9-12/h2-10H,11,18H2,1H3/b22-21+
InChIKeyLPQIQGWLWPJCEV-QURGRASLSA-N
XLogP3.11
TPSA107.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-amino-1-(pyridin-3-ylmethyl)pyrazol-4-yl]diazenyl]benzoate?
The IUPAC name of methyl 4-[[5-amino-1-(pyridin-3-ylmethyl)pyrazol-4-yl]diazenyl]benzoate (CID 137001122) is methyl 4-[[5-amino-1-(pyridin-3-ylmethyl)pyrazol-4-yl]diazenyl]benzoate.
What is the SMILES notation for methyl 4-[[5-amino-1-(pyridin-3-ylmethyl)pyrazol-4-yl]diazenyl]benzoate?
The canonical SMILES for methyl 4-[[5-amino-1-(pyridin-3-ylmethyl)pyrazol-4-yl]diazenyl]benzoate is COC(=O)c1ccc(/N=N/c2cnn(Cc3cccnc3)c2N)cc1.
What is the InChIKey of methyl 4-[[5-amino-1-(pyridin-3-ylmethyl)pyrazol-4-yl]diazenyl]benzoate?
The InChIKey is LPQIQGWLWPJCEV-QURGRASLSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-25-17(24)13-4-6-14(7-5-13)21-22-15-10-20-23(16(15)18)11-12-3-2-8-19-9-12/h2-10H,11,18H2,1H3/b22-21+.
What are the key properties of methyl 4-[[5-amino-1-(pyridin-3-ylmethyl)pyrazol-4-yl]diazenyl]benzoate?
methyl 4-[[5-amino-1-(pyridin-3-ylmethyl)pyrazol-4-yl]diazenyl]benzoate has a molecular weight of 336.36 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-amino-1-(pyridin-3-ylmethyl)pyrazol-4-yl]diazenyl]benzoate is sourced from PubChem (CID 137001122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).