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

C11H12N6O2 — CID 3792221

IUPACmethyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]benzoate
SMILESCOC(=O)c1ccccc1/N=N/c1c(N)n[nH]c1N
InChIInChI=1S/C11H12N6O2/c1-19-11(18)6-4-2-3-5-7(6)14-15-8-9(12)16-17-10(8)13/h2-5H,1H3,(H5,12,13,16,17)/b15-14+
InChIKeyDOAWSVWPYCYVDI-CCEZHUSRSA-N
MW260.26 g/mol
LogP1.78
Rot. Bonds3

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

methyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]benzoate (PubChem CID 3792221) has the molecular formula C11H12N6O2 and a molecular weight of 260.26 g/mol. Its IUPAC name is methyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]benzoate
PubChem CID3792221
Molecular FormulaC11H12N6O2
Molecular Weight260.26 g/mol
Exact Mass260.10
IUPAC Namemethyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]benzoate
SMILESCOC(=O)c1ccccc1/N=N/c1c(N)n[nH]c1N
InChIInChI=1S/C11H12N6O2/c1-19-11(18)6-4-2-3-5-7(6)14-15-8-9(12)16-17-10(8)13/h2-5H,1H3,(H5,12,13,16,17)/b15-14+
InChIKeyDOAWSVWPYCYVDI-CCEZHUSRSA-N
XLogP1.78
TPSA131.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-diamino-1H-pyrazol-4-yl)diazenyl]benzoate?
The IUPAC name of methyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]benzoate (CID 3792221) is methyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]benzoate.
What is the SMILES notation for methyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]benzoate?
The canonical SMILES for methyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]benzoate is COC(=O)c1ccccc1/N=N/c1c(N)n[nH]c1N.
What is the InChIKey of methyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]benzoate?
The InChIKey is DOAWSVWPYCYVDI-CCEZHUSRSA-N. The full InChI is InChI=1S/C11H12N6O2/c1-19-11(18)6-4-2-3-5-7(6)14-15-8-9(12)16-17-10(8)13/h2-5H,1H3,(H5,12,13,16,17)/b15-14+.
What are the key properties of methyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]benzoate?
methyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]benzoate has a molecular weight of 260.26 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]benzoate is sourced from PubChem (CID 3792221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).