2-[3-(3-methylthiophen-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenol

C16H12N4OS — CID 137288915

IUPAC2-[3-(3-methylthiophen-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenol
SMILESCc1ccsc1-c1[nH]nc2ncc(-c3ccccc3O)nc12
InChIInChI=1S/C16H12N4OS/c1-9-6-7-22-15(9)13-14-16(20-19-13)17-8-11(18-14)10-4-2-3-5-12(10)21/h2-8,21H,1H3,(H,17,19,20)
InChIKeyXAACKMOEXIFHIR-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.76
Rot. Bonds2

About 2-[3-(3-methylthiophen-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenol

2-[3-(3-methylthiophen-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenol (PubChem CID 137288915) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 2-[3-(3-methylthiophen-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenol.

Molecular Properties

Compound Name2-[3-(3-methylthiophen-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenol
PubChem CID137288915
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC Name2-[3-(3-methylthiophen-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenol
SMILESCc1ccsc1-c1[nH]nc2ncc(-c3ccccc3O)nc12
InChIInChI=1S/C16H12N4OS/c1-9-6-7-22-15(9)13-14-16(20-19-13)17-8-11(18-14)10-4-2-3-5-12(10)21/h2-8,21H,1H3,(H,17,19,20)
InChIKeyXAACKMOEXIFHIR-UHFFFAOYSA-N
XLogP3.76
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(6-Thiophen-2-yl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]phenol
CID 11324313
2-(7-Amino-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidin-2-yl)phenol
CID 127046438
2-[3-(2,2,6,6-Tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1,3-thiazol-2-yl)phenol
CID 156699201
US11014929, Example 21
CID 134326340
5-(3-fluorophenyl)-3-(3-methylthiophen-2-yl)-2H-pyrazolo[3,4-b]pyrazine
CID 134806761
5-(4-fluorophenyl)-3-(3-methylthiophen-2-yl)-2H-pyrazolo[3,4-b]pyrazine
CID 134807093
5-(2-fluorophenyl)-3-(3-methylthiophen-2-yl)-2H-pyrazolo[3,4-b]pyrazine
CID 134808485
5-(4-fluoro-2-methoxyphenyl)-3-(3-methylthiophen-2-yl)-2H-pyrazolo[3,4-b]pyrazine
CID 134809763
3-(3-methylthiophen-2-yl)-5-phenyl-2H-pyrazolo[3,4-b]pyrazine
CID 134805770
US9669028, 183 3-(2-methoxyphenyl)-5-(thiophen-3-yl)-1H-pyrazolo[3,4-b]pyridine
CID 66556444
US11059818, Example 47
CID 130431147
US11786528, Example 44
CID 146268691

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylthiophen-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenol?
The IUPAC name of 2-[3-(3-methylthiophen-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenol (CID 137288915) is 2-[3-(3-methylthiophen-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenol.
What is the SMILES notation for 2-[3-(3-methylthiophen-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenol?
The canonical SMILES for 2-[3-(3-methylthiophen-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenol is Cc1ccsc1-c1[nH]nc2ncc(-c3ccccc3O)nc12.
What is the InChIKey of 2-[3-(3-methylthiophen-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenol?
The InChIKey is XAACKMOEXIFHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS/c1-9-6-7-22-15(9)13-14-16(20-19-13)17-8-11(18-14)10-4-2-3-5-12(10)21/h2-8,21H,1H3,(H,17,19,20).
What are the key properties of 2-[3-(3-methylthiophen-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenol?
2-[3-(3-methylthiophen-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenol has a molecular weight of 308.37 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylthiophen-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenol is sourced from PubChem (CID 137288915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).