methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]benzoate

C13H14N4O2 — CID 3744671

IUPACmethyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]benzoate
SMILESCOC(=O)c1ccccc1/N=N/c1c(C)n[nH]c1C
InChIInChI=1S/C13H14N4O2/c1-8-12(9(2)15-14-8)17-16-11-7-5-4-6-10(11)13(18)19-3/h4-7H,1-3H3,(H,14,15)/b17-16+
InChIKeyNHZQLANCKJVMBX-WUKNDPDISA-N
MW258.28 g/mol
LogP3.23
Rot. Bonds3

About methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]benzoate

methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]benzoate (PubChem CID 3744671) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]benzoate
PubChem CID3744671
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Namemethyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]benzoate
SMILESCOC(=O)c1ccccc1/N=N/c1c(C)n[nH]c1C
InChIInChI=1S/C13H14N4O2/c1-8-12(9(2)15-14-8)17-16-11-7-5-4-6-10(11)13(18)19-3/h4-7H,1-3H3,(H,14,15)/b17-16+
InChIKeyNHZQLANCKJVMBX-WUKNDPDISA-N
XLogP3.23
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 53.23
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]benzoate?
The IUPAC name of methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]benzoate (CID 3744671) is methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]benzoate.
What is the SMILES notation for methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]benzoate?
The canonical SMILES for methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]benzoate is COC(=O)c1ccccc1/N=N/c1c(C)n[nH]c1C.
What is the InChIKey of methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]benzoate?
The InChIKey is NHZQLANCKJVMBX-WUKNDPDISA-N. The full InChI is InChI=1S/C13H14N4O2/c1-8-12(9(2)15-14-8)17-16-11-7-5-4-6-10(11)13(18)19-3/h4-7H,1-3H3,(H,14,15)/b17-16+.
What are the key properties of methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]benzoate?
methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]benzoate has a molecular weight of 258.28 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]benzoate is sourced from PubChem (CID 3744671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).