methyl 1-quinoxalin-6-yl-5-thiophen-2-ylpyrazole-3-carboxylate

C17H12N4O2S — CID 166327791

IUPACmethyl 1-quinoxalin-6-yl-5-thiophen-2-ylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccs2)n(-c2ccc3nccnc3c2)n1
InChIInChI=1S/C17H12N4O2S/c1-23-17(22)14-10-15(16-3-2-8-24-16)21(20-14)11-4-5-12-13(9-11)19-7-6-18-12/h2-10H,1H3
InChIKeyHTDDYHAXMOXTHP-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.33
Rot. Bonds3

About methyl 1-quinoxalin-6-yl-5-thiophen-2-ylpyrazole-3-carboxylate

methyl 1-quinoxalin-6-yl-5-thiophen-2-ylpyrazole-3-carboxylate (PubChem CID 166327791) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is methyl 1-quinoxalin-6-yl-5-thiophen-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-quinoxalin-6-yl-5-thiophen-2-ylpyrazole-3-carboxylate
PubChem CID166327791
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC Namemethyl 1-quinoxalin-6-yl-5-thiophen-2-ylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccs2)n(-c2ccc3nccnc3c2)n1
InChIInChI=1S/C17H12N4O2S/c1-23-17(22)14-10-15(16-3-2-8-24-16)21(20-14)11-4-5-12-13(9-11)19-7-6-18-12/h2-10H,1H3
InChIKeyHTDDYHAXMOXTHP-UHFFFAOYSA-N
XLogP3.33
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-quinoxalin-6-yl-5-thiophen-2-ylpyrazole-3-carboxylate?
The IUPAC name of methyl 1-quinoxalin-6-yl-5-thiophen-2-ylpyrazole-3-carboxylate (CID 166327791) is methyl 1-quinoxalin-6-yl-5-thiophen-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-quinoxalin-6-yl-5-thiophen-2-ylpyrazole-3-carboxylate?
The canonical SMILES for methyl 1-quinoxalin-6-yl-5-thiophen-2-ylpyrazole-3-carboxylate is COC(=O)c1cc(-c2cccs2)n(-c2ccc3nccnc3c2)n1.
What is the InChIKey of methyl 1-quinoxalin-6-yl-5-thiophen-2-ylpyrazole-3-carboxylate?
The InChIKey is HTDDYHAXMOXTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S/c1-23-17(22)14-10-15(16-3-2-8-24-16)21(20-14)11-4-5-12-13(9-11)19-7-6-18-12/h2-10H,1H3.
What are the key properties of methyl 1-quinoxalin-6-yl-5-thiophen-2-ylpyrazole-3-carboxylate?
methyl 1-quinoxalin-6-yl-5-thiophen-2-ylpyrazole-3-carboxylate has a molecular weight of 336.38 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-quinoxalin-6-yl-5-thiophen-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 166327791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).