3-[(E)-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,2-diol

C14H14N6O2 — CID 166451557

IUPAC3-[(E)-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,2-diol
SMILESCc1nn(C)c2ncnc(N/N=C/c3cccc(O)c3O)c12
InChIInChI=1S/C14H14N6O2/c1-8-11-13(15-7-16-14(11)20(2)19-8)18-17-6-9-4-3-5-10(21)12(9)22/h3-7,21-22H,1-2H3,(H,15,16,18)/b17-6+
InChIKeyQMIHUBPIKXGFSP-UBKPWBPPSA-N
MW298.31 g/mol
LogP1.53
Rot. Bonds3

About 3-[(E)-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,2-diol

3-[(E)-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,2-diol (PubChem CID 166451557) has the molecular formula C14H14N6O2 and a molecular weight of 298.31 g/mol. Its IUPAC name is 3-[(E)-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(E)-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,2-diol
PubChem CID166451557
Molecular FormulaC14H14N6O2
Molecular Weight298.31 g/mol
Exact Mass298.12
IUPAC Name3-[(E)-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,2-diol
SMILESCc1nn(C)c2ncnc(N/N=C/c3cccc(O)c3O)c12
InChIInChI=1S/C14H14N6O2/c1-8-11-13(15-7-16-14(11)20(2)19-8)18-17-6-9-4-3-5-10(21)12(9)22/h3-7,21-22H,1-2H3,(H,15,16,18)/b17-6+
InChIKeyQMIHUBPIKXGFSP-UBKPWBPPSA-N
XLogP1.53
TPSA108.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,2-diol?
The IUPAC name of 3-[(E)-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,2-diol (CID 166451557) is 3-[(E)-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(E)-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[(E)-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,2-diol is Cc1nn(C)c2ncnc(N/N=C/c3cccc(O)c3O)c12.
What is the InChIKey of 3-[(E)-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,2-diol?
The InChIKey is QMIHUBPIKXGFSP-UBKPWBPPSA-N. The full InChI is InChI=1S/C14H14N6O2/c1-8-11-13(15-7-16-14(11)20(2)19-8)18-17-6-9-4-3-5-10(21)12(9)22/h3-7,21-22H,1-2H3,(H,15,16,18)/b17-6+.
What are the key properties of 3-[(E)-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,2-diol?
3-[(E)-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,2-diol has a molecular weight of 298.31 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,2-diol is sourced from PubChem (CID 166451557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).