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

C16H16N6O2 — CID 135495734

IUPAC4-[(E)-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol
SMILESCc1cc(C)n(-c2cc(N/N=C/c3ccc(O)cc3O)ncn2)n1
InChIInChI=1S/C16H16N6O2/c1-10-5-11(2)22(21-10)16-7-15(17-9-18-16)20-19-8-12-3-4-13(23)6-14(12)24/h3-9,23-24H,1-2H3,(H,17,18,20)/b19-8+
InChIKeySXBNZXXHULDSJQ-UFWORHAWSA-N
MW324.34 g/mol
LogP2.14
Rot. Bonds4

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

4-[(E)-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 135495734) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-[(E)-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol
PubChem CID135495734
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name4-[(E)-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol
SMILESCc1cc(C)n(-c2cc(N/N=C/c3ccc(O)cc3O)ncn2)n1
InChIInChI=1S/C16H16N6O2/c1-10-5-11(2)22(21-10)16-7-15(17-9-18-16)20-19-8-12-3-4-13(23)6-14(12)24/h3-9,23-24H,1-2H3,(H,17,18,20)/b19-8+
InChIKeySXBNZXXHULDSJQ-UFWORHAWSA-N
XLogP2.14
TPSA108.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.14
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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Related Compounds

4-((1E)-2-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}-2-azavinyl)-2-me thylbenzene-1,3-diol
CID 135443092
4-{(E)-[2-(4-methyl-6-phenylpyrimidin-2-yl)hydrazinylidene]methyl}benzene-1,3-diol
CID 135536508
4-[(E)-{2-[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]hydrazinylidene}methyl]benzene-1,3-diol
CID 135650528
4-[(E)-{2-[2-(pyridin-3-yl)quinazolin-4-yl]hydrazinylidene}methyl]benzene-1,3-diol
CID 135650675
2-methyl-4-[(E)-{(2E)-[2-(pyridin-3-yl)quinazolin-4(3H)-ylidene]hydrazinylidene}methyl]benzene-1,3-diol
CID 135651038
4-Bromo-2-[[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 3099285
4-[(2E)-2-(2,4-dimethoxybenzylidene)hydrazinyl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methylpyrimidine
CID 9608279
(E)-2-(4-(2-(2-hydroxybenzylidene)hydrazinyl)-6-methylpyrimidin-2-yl)phenol
CID 135443066
4-{[2-(2-Hydroxy-phenyl)-6-methyl-pyrimidin-4-yl]-hydrazonomethyl}-benzene-1,3-diol
CID 135443067
2-[4-(N'-Benzylidene-hydrazino)-6-methyl-pyrimidin-2-yl]-phenol
CID 135498026
2-{[6-(3-Methyl-5-phenyl-pyrazol-1-yl)-pyrimidin-4-yl]-hydrazonomethyl}-phenol
CID 135498029
4-[(4,6-Diphenyl-pyrimidin-2-yl)-methyl-hydrazonomethyl]-benzene-1,3-diol
CID 135498056

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol (CID 135495734) is 4-[(E)-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol is Cc1cc(C)n(-c2cc(N/N=C/c3ccc(O)cc3O)ncn2)n1.
What is the InChIKey of 4-[(E)-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol?
The InChIKey is SXBNZXXHULDSJQ-UFWORHAWSA-N. The full InChI is InChI=1S/C16H16N6O2/c1-10-5-11(2)22(21-10)16-7-15(17-9-18-16)20-19-8-12-3-4-13(23)6-14(12)24/h3-9,23-24H,1-2H3,(H,17,18,20)/b19-8+.
What are the key properties of 4-[(E)-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol?
4-[(E)-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol has a molecular weight of 324.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 135495734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).