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

C17H18N6O2 — CID 3750524

IUPAC4-[[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol
SMILESCc1cc(NN=Cc2ccc(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)
InChIKeyIBIWUMVGOCJHSB-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.44
Rot. Bonds4

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

4-[[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 3750524) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 4-[[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol
PubChem CID3750524
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name4-[[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol
SMILESCc1cc(NN=Cc2ccc(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)
InChIKeyIBIWUMVGOCJHSB-UHFFFAOYSA-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-[[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol (CID 3750524) is 4-[[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol is Cc1cc(NN=Cc2ccc(O)cc2O)nc(-n2nc(C)cc2C)n1.
What is the InChIKey of 4-[[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol?
The InChIKey is IBIWUMVGOCJHSB-UHFFFAOYSA-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).
What are the key properties of 4-[[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol?
4-[[[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-[[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 3750524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).