1-[3,5-diamino-4-[(4-hydroxyphenyl)diazenyl]pyrazol-1-yl]ethanone

C11H12N6O2 — CID 136863744

IUPAC1-[3,5-diamino-4-[(4-hydroxyphenyl)diazenyl]pyrazol-1-yl]ethanone
SMILESCC(=O)n1nc(N)c(/N=N/c2ccc(O)cc2)c1N
InChIInChI=1S/C11H12N6O2/c1-6(18)17-11(13)9(10(12)16-17)15-14-7-2-4-8(19)5-3-7/h2-5,19H,13H2,1H3,(H2,12,16)/b15-14+
InChIKeyDXWSRZOPVXJJSE-CCEZHUSRSA-N
MW260.26 g/mol
LogP1.83
Rot. Bonds2

About 1-[3,5-diamino-4-[(4-hydroxyphenyl)diazenyl]pyrazol-1-yl]ethanone

1-[3,5-diamino-4-[(4-hydroxyphenyl)diazenyl]pyrazol-1-yl]ethanone (PubChem CID 136863744) has the molecular formula C11H12N6O2 and a molecular weight of 260.26 g/mol. Its IUPAC name is 1-[3,5-diamino-4-[(4-hydroxyphenyl)diazenyl]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3,5-diamino-4-[(4-hydroxyphenyl)diazenyl]pyrazol-1-yl]ethanone
PubChem CID136863744
Molecular FormulaC11H12N6O2
Molecular Weight260.26 g/mol
Exact Mass260.10
IUPAC Name1-[3,5-diamino-4-[(4-hydroxyphenyl)diazenyl]pyrazol-1-yl]ethanone
SMILESCC(=O)n1nc(N)c(/N=N/c2ccc(O)cc2)c1N
InChIInChI=1S/C11H12N6O2/c1-6(18)17-11(13)9(10(12)16-17)15-14-7-2-4-8(19)5-3-7/h2-5,19H,13H2,1H3,(H2,12,16)/b15-14+
InChIKeyDXWSRZOPVXJJSE-CCEZHUSRSA-N
XLogP1.83
TPSA131.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 51.83
H-Bond Donors ≤ 53
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 1-[3,5-diamino-4-[(4-hydroxyphenyl)diazenyl]pyrazol-1-yl]ethanone?
The IUPAC name of 1-[3,5-diamino-4-[(4-hydroxyphenyl)diazenyl]pyrazol-1-yl]ethanone (CID 136863744) is 1-[3,5-diamino-4-[(4-hydroxyphenyl)diazenyl]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[3,5-diamino-4-[(4-hydroxyphenyl)diazenyl]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[3,5-diamino-4-[(4-hydroxyphenyl)diazenyl]pyrazol-1-yl]ethanone is CC(=O)n1nc(N)c(/N=N/c2ccc(O)cc2)c1N.
What is the InChIKey of 1-[3,5-diamino-4-[(4-hydroxyphenyl)diazenyl]pyrazol-1-yl]ethanone?
The InChIKey is DXWSRZOPVXJJSE-CCEZHUSRSA-N. The full InChI is InChI=1S/C11H12N6O2/c1-6(18)17-11(13)9(10(12)16-17)15-14-7-2-4-8(19)5-3-7/h2-5,19H,13H2,1H3,(H2,12,16)/b15-14+.
What are the key properties of 1-[3,5-diamino-4-[(4-hydroxyphenyl)diazenyl]pyrazol-1-yl]ethanone?
1-[3,5-diamino-4-[(4-hydroxyphenyl)diazenyl]pyrazol-1-yl]ethanone has a molecular weight of 260.26 g/mol, XLogP of 1.83, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-diamino-4-[(4-hydroxyphenyl)diazenyl]pyrazol-1-yl]ethanone is sourced from PubChem (CID 136863744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).