3-[(E)-[(3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol

C19H16N6OS — CID 70687065

IUPAC3-[(E)-[(3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
SMILESCSc1nn(-c2ccccc2)c2ncnc(N/N=C/c3cccc(O)c3)c12
InChIInChI=1S/C19H16N6OS/c1-27-19-16-17(23-22-11-13-6-5-9-15(26)10-13)20-12-21-18(16)25(24-19)14-7-3-2-4-8-14/h2-12,26H,1H3,(H,20,21,23)/b22-11+
InChIKeyXDHDRVBLLJSSHG-SSDVNMTOSA-N
MW376.45 g/mol
LogP3.69
Rot. Bonds5

About 3-[(E)-[(3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol

3-[(E)-[(3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol (PubChem CID 70687065) has the molecular formula C19H16N6OS and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-[(E)-[(3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name3-[(E)-[(3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
PubChem CID70687065
Molecular FormulaC19H16N6OS
Molecular Weight376.45 g/mol
Exact Mass376.11
IUPAC Name3-[(E)-[(3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
SMILESCSc1nn(-c2ccccc2)c2ncnc(N/N=C/c3cccc(O)c3)c12
InChIInChI=1S/C19H16N6OS/c1-27-19-16-17(23-22-11-13-6-5-9-15(26)10-13)20-12-21-18(16)25(24-19)14-7-3-2-4-8-14/h2-12,26H,1H3,(H,20,21,23)/b22-11+
InChIKeyXDHDRVBLLJSSHG-SSDVNMTOSA-N
XLogP3.69
TPSA88.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-Azanyl-1-propan-2-YL-pyrazolo(3,4-D)pyrimidin-3-YL)phenol
CID 24905143
1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70682836
N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70687067
N-[(E)-(4-bromophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70693355
N-[(E)-(3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70695458
N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70697470
2-[(E)-[(3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 136238817
4-[(E)-[(3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 136238818
3-[[6-Methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
CID 118725832
3-[[6-Ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
CID 118725869
3-{4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenol
CID 657095
3-{(E)-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl}phenol
CID 9624764

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[(3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 3-[(E)-[(3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol (CID 70687065) is 3-[(E)-[(3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 3-[(E)-[(3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 3-[(E)-[(3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol is CSc1nn(-c2ccccc2)c2ncnc(N/N=C/c3cccc(O)c3)c12.
What is the InChIKey of 3-[(E)-[(3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol?
The InChIKey is XDHDRVBLLJSSHG-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H16N6OS/c1-27-19-16-17(23-22-11-13-6-5-9-15(26)10-13)20-12-21-18(16)25(24-19)14-7-3-2-4-8-14/h2-12,26H,1H3,(H,20,21,23)/b22-11+.
What are the key properties of 3-[(E)-[(3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol?
3-[(E)-[(3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol has a molecular weight of 376.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[(3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 70687065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).