4-[(E)-[[1-(4-chlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenol

C20H17ClN6O2 — CID 166451539

IUPAC4-[(E)-[[1-(4-chlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenol
SMILESCOc1cc(/C=N/Nc2ncnc3c2c(C)nn3-c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C20H17ClN6O2/c1-12-18-19(25-24-10-13-3-8-16(28)17(9-13)29-2)22-11-23-20(18)27(26-12)15-6-4-14(21)5-7-15/h3-11,28H,1-2H3,(H,22,23,25)/b24-10+
InChIKeyTZWPNEFNETYSIM-YSURURNPSA-N
MW408.85 g/mol
LogP3.94
Rot. Bonds5

About 4-[(E)-[[1-(4-chlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenol

4-[(E)-[[1-(4-chlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenol (PubChem CID 166451539) has the molecular formula C20H17ClN6O2 and a molecular weight of 408.85 g/mol. Its IUPAC name is 4-[(E)-[[1-(4-chlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-[[1-(4-chlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenol
PubChem CID166451539
Molecular FormulaC20H17ClN6O2
Molecular Weight408.85 g/mol
Exact Mass408.11
IUPAC Name4-[(E)-[[1-(4-chlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenol
SMILESCOc1cc(/C=N/Nc2ncnc3c2c(C)nn3-c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C20H17ClN6O2/c1-12-18-19(25-24-10-13-3-8-16(28)17(9-13)29-2)22-11-23-20(18)27(26-12)15-6-4-14(21)5-7-15/h3-11,28H,1-2H3,(H,22,23,25)/b24-10+
InChIKeyTZWPNEFNETYSIM-YSURURNPSA-N
XLogP3.94
TPSA97.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

ML303
CID 136141525
3-Methoxy-4-hydroxybenzaldehyde [1-(phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazone
CID 3805075
4-N-(3-chlorophenyl)-3-N-[(3-methoxyphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
CID 5327837
FgGpmk1-IN-1
CID 135558907
4-[[(1-Benzylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 136091540
2-methoxy-4-[(1E)-(2-{1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}hydrazin-1-ylidene)methyl]phenol
CID 90928973
5-(4-Chlorophenyl)-3-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 3701632
3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 1851747
5-(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-ethoxyphenol
CID 24905197
5-(4-amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenol
CID 24905291
5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol
CID 118025830
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 1186420

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[1-(4-chlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenol?
The IUPAC name of 4-[(E)-[[1-(4-chlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenol (CID 166451539) is 4-[(E)-[[1-(4-chlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(E)-[[1-(4-chlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenol?
The canonical SMILES for 4-[(E)-[[1-(4-chlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenol is COc1cc(/C=N/Nc2ncnc3c2c(C)nn3-c2ccc(Cl)cc2)ccc1O.
What is the InChIKey of 4-[(E)-[[1-(4-chlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenol?
The InChIKey is TZWPNEFNETYSIM-YSURURNPSA-N. The full InChI is InChI=1S/C20H17ClN6O2/c1-12-18-19(25-24-10-13-3-8-16(28)17(9-13)29-2)22-11-23-20(18)27(26-12)15-6-4-14(21)5-7-15/h3-11,28H,1-2H3,(H,22,23,25)/b24-10+.
What are the key properties of 4-[(E)-[[1-(4-chlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenol?
4-[(E)-[[1-(4-chlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenol has a molecular weight of 408.85 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[1-(4-chlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenol is sourced from PubChem (CID 166451539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).