methyl 7-oxo-2,4-dihydrothiopyrano[4,3-c]pyrazole-3-carboxylate

C8H8N2O3S — CID 84679040

IUPACmethyl 7-oxo-2,4-dihydrothiopyrano[4,3-c]pyrazole-3-carboxylate
SMILESCOC(=O)c1[nH]nc2c1CSCC2=O
InChIInChI=1S/C8H8N2O3S/c1-13-8(12)7-4-2-14-3-5(11)6(4)9-10-7/h2-3H2,1H3,(H,9,10)
InChIKeyNXHZHDBFSFVSIZ-UHFFFAOYSA-N
MW212.23 g/mol
LogP0.63
Rot. Bonds1

About methyl 7-oxo-2,4-dihydrothiopyrano[4,3-c]pyrazole-3-carboxylate

methyl 7-oxo-2,4-dihydrothiopyrano[4,3-c]pyrazole-3-carboxylate (PubChem CID 84679040) has the molecular formula C8H8N2O3S and a molecular weight of 212.23 g/mol. Its IUPAC name is methyl 7-oxo-2,4-dihydrothiopyrano[4,3-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-oxo-2,4-dihydrothiopyrano[4,3-c]pyrazole-3-carboxylate
PubChem CID84679040
Molecular FormulaC8H8N2O3S
Molecular Weight212.23 g/mol
Exact Mass212.03
IUPAC Namemethyl 7-oxo-2,4-dihydrothiopyrano[4,3-c]pyrazole-3-carboxylate
SMILESCOC(=O)c1[nH]nc2c1CSCC2=O
InChIInChI=1S/C8H8N2O3S/c1-13-8(12)7-4-2-14-3-5(11)6(4)9-10-7/h2-3H2,1H3,(H,9,10)
InChIKeyNXHZHDBFSFVSIZ-UHFFFAOYSA-N
XLogP0.63
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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ethane;ethyl 7-oxo-2,4,5,6-tetrahydroindazole-3-carboxylate
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4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid
CID 83900307
methyl 4-amino-3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazole-5-carboxylate
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dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate
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methyl 3-hydroxy-4,6-dihydrothieno[3,4-b]thiophene-2-carboxylate
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ethyl 6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 7-oxo-2,4-dihydrothiopyrano[4,3-c]pyrazole-3-carboxylate?
The IUPAC name of methyl 7-oxo-2,4-dihydrothiopyrano[4,3-c]pyrazole-3-carboxylate (CID 84679040) is methyl 7-oxo-2,4-dihydrothiopyrano[4,3-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 7-oxo-2,4-dihydrothiopyrano[4,3-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl 7-oxo-2,4-dihydrothiopyrano[4,3-c]pyrazole-3-carboxylate is COC(=O)c1[nH]nc2c1CSCC2=O.
What is the InChIKey of methyl 7-oxo-2,4-dihydrothiopyrano[4,3-c]pyrazole-3-carboxylate?
The InChIKey is NXHZHDBFSFVSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3S/c1-13-8(12)7-4-2-14-3-5(11)6(4)9-10-7/h2-3H2,1H3,(H,9,10).
What are the key properties of methyl 7-oxo-2,4-dihydrothiopyrano[4,3-c]pyrazole-3-carboxylate?
methyl 7-oxo-2,4-dihydrothiopyrano[4,3-c]pyrazole-3-carboxylate has a molecular weight of 212.23 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxo-2,4-dihydrothiopyrano[4,3-c]pyrazole-3-carboxylate is sourced from PubChem (CID 84679040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).