4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol

C17H18N6O2 — CID 135517105

IUPAC4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol
SMILESCc1cc(N/N=C/c2ccc(O)cc2O)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C17H18N6O2/c1-10-7-16(20-17(19-10)23-12(3)6-11(2)22-23)21-18-9-13-4-5-14(24)8-15(13)25/h4-9,24-25H,1-3H3,(H,19,20,21)/b18-9+
InChIKeyIBIWUMVGOCJHSB-GIJQJNRQSA-N
MW338.37 g/mol
LogP2.44
Rot. Bonds4

About 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol

4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 135517105) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol
PubChem CID135517105
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol
SMILESCc1cc(N/N=C/c2ccc(O)cc2O)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C17H18N6O2/c1-10-7-16(20-17(19-10)23-12(3)6-11(2)22-23)21-18-9-13-4-5-14(24)8-15(13)25/h4-9,24-25H,1-3H3,(H,19,20,21)/b18-9+
InChIKeyIBIWUMVGOCJHSB-GIJQJNRQSA-N
XLogP2.44
TPSA108.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol (CID 135517105) is 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol is Cc1cc(N/N=C/c2ccc(O)cc2O)nc(-n2nc(C)cc2C)n1.
What is the InChIKey of 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol?
The InChIKey is IBIWUMVGOCJHSB-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-10-7-16(20-17(19-10)23-12(3)6-11(2)22-23)21-18-9-13-4-5-14(24)8-15(13)25/h4-9,24-25H,1-3H3,(H,19,20,21)/b18-9+.
What are the key properties of 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol?
4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol has a molecular weight of 338.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 135517105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).