3-(4-fluoro-2-methylphenyl)-5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyrazine

C16H11FN4S — CID 134809151

IUPAC3-(4-fluoro-2-methylphenyl)-5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyrazine
SMILESCc1cc(F)ccc1-c1[nH]nc2ncc(-c3ccsc3)nc12
InChIInChI=1S/C16H11FN4S/c1-9-6-11(17)2-3-12(9)14-15-16(21-20-14)18-7-13(19-15)10-4-5-22-8-10/h2-8H,1H3,(H,18,20,21)
InChIKeySHXSWQAWKHRIPC-UHFFFAOYSA-N
MW310.36 g/mol
LogP4.20
Rot. Bonds2

About 3-(4-fluoro-2-methylphenyl)-5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyrazine

3-(4-fluoro-2-methylphenyl)-5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyrazine (PubChem CID 134809151) has the molecular formula C16H11FN4S and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)-5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenyl)-5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyrazine
PubChem CID134809151
Molecular FormulaC16H11FN4S
Molecular Weight310.36 g/mol
Exact Mass310.07
IUPAC Name3-(4-fluoro-2-methylphenyl)-5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyrazine
SMILESCc1cc(F)ccc1-c1[nH]nc2ncc(-c3ccsc3)nc12
InChIInChI=1S/C16H11FN4S/c1-9-6-11(17)2-3-12(9)14-15-16(21-20-14)18-7-13(19-15)10-4-5-22-8-10/h2-8H,1H3,(H,18,20,21)
InChIKeySHXSWQAWKHRIPC-UHFFFAOYSA-N
XLogP4.20
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(thiophen-3-yl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538803
3-(4-Fluorophenyl)-6-(2-thienyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1474449
3-[(2-fluorophenyl)methyl]-7-(1H-pyrazol-5-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 9836304
3-(2-Fluorobenzyl)-7-(2-thiazolyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine-5-amine
CID 9858578
3-[(2-Fluorophenyl)methyl]-7-thiophen-2-yltriazolo[4,5-d]pyrimidin-5-amine
CID 9880392
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-thiophen-3-ylurea
CID 11602733
1-(4-fluoro-benzyl)-6-thiophen-2-yl-1H-[1,2,3]triazolo[4,5-b]pyrazine
CID 11738454
3-(4-Fluoro-benzyl)-6-th iophen-2-yl-[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 11771327
1-(2-Fluorobenzyl)-4-(2-thienyl)-1H-pyrazolo[3,4-d]pyrimidine-6-amine
CID 22015493
1-(2-Fluorobenzyl)-4-(2-thiazolyl)-1H-pyrazolo[3,4-d]pyrimidine-6-amine
CID 22015509
2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[3,2-c]pyridine
CID 53262575
6-[5-(6-methyl-2-pyridinyl)-2-(phenylsulfanylmethyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine
CID 54766171

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenyl)-5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyrazine?
The IUPAC name of 3-(4-fluoro-2-methylphenyl)-5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyrazine (CID 134809151) is 3-(4-fluoro-2-methylphenyl)-5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 3-(4-fluoro-2-methylphenyl)-5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyrazine?
The canonical SMILES for 3-(4-fluoro-2-methylphenyl)-5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyrazine is Cc1cc(F)ccc1-c1[nH]nc2ncc(-c3ccsc3)nc12.
What is the InChIKey of 3-(4-fluoro-2-methylphenyl)-5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyrazine?
The InChIKey is SHXSWQAWKHRIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4S/c1-9-6-11(17)2-3-12(9)14-15-16(21-20-14)18-7-13(19-15)10-4-5-22-8-10/h2-8H,1H3,(H,18,20,21).
What are the key properties of 3-(4-fluoro-2-methylphenyl)-5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyrazine?
3-(4-fluoro-2-methylphenyl)-5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyrazine has a molecular weight of 310.36 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenyl)-5-thiophen-3-yl-2H-pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 134809151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).