methyl 4-hydroxy-8-oxo-5-propan-2-ylsulfanyl-2H-cyclohepta[c]pyrazole-3-carboxylate

C13H14N2O4S — CID 123812484

IUPACmethyl 4-hydroxy-8-oxo-5-propan-2-ylsulfanyl-2H-cyclohepta[c]pyrazole-3-carboxylate
SMILESCOC(=O)c1[nH]nc2c(=O)ccc(SC(C)C)c(O)c12
InChIInChI=1S/C13H14N2O4S/c1-6(2)20-8-5-4-7(16)10-9(12(8)17)11(15-14-10)13(18)19-3/h4-6,17H,1-3H3,(H,14,15)
InChIKeyWFYJCQAGLNCATP-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.92
Rot. Bonds3

About methyl 4-hydroxy-8-oxo-5-propan-2-ylsulfanyl-2H-cyclohepta[c]pyrazole-3-carboxylate

methyl 4-hydroxy-8-oxo-5-propan-2-ylsulfanyl-2H-cyclohepta[c]pyrazole-3-carboxylate (PubChem CID 123812484) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is methyl 4-hydroxy-8-oxo-5-propan-2-ylsulfanyl-2H-cyclohepta[c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-8-oxo-5-propan-2-ylsulfanyl-2H-cyclohepta[c]pyrazole-3-carboxylate
PubChem CID123812484
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Namemethyl 4-hydroxy-8-oxo-5-propan-2-ylsulfanyl-2H-cyclohepta[c]pyrazole-3-carboxylate
SMILESCOC(=O)c1[nH]nc2c(=O)ccc(SC(C)C)c(O)c12
InChIInChI=1S/C13H14N2O4S/c1-6(2)20-8-5-4-7(16)10-9(12(8)17)11(15-14-10)13(18)19-3/h4-6,17H,1-3H3,(H,14,15)
InChIKeyWFYJCQAGLNCATP-UHFFFAOYSA-N
XLogP1.92
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl 7-formyl-5-(2-phenylethynyl)-2H-indazole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-8-oxo-5-propan-2-ylsulfanyl-2H-cyclohepta[c]pyrazole-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-8-oxo-5-propan-2-ylsulfanyl-2H-cyclohepta[c]pyrazole-3-carboxylate (CID 123812484) is methyl 4-hydroxy-8-oxo-5-propan-2-ylsulfanyl-2H-cyclohepta[c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-8-oxo-5-propan-2-ylsulfanyl-2H-cyclohepta[c]pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-8-oxo-5-propan-2-ylsulfanyl-2H-cyclohepta[c]pyrazole-3-carboxylate is COC(=O)c1[nH]nc2c(=O)ccc(SC(C)C)c(O)c12.
What is the InChIKey of methyl 4-hydroxy-8-oxo-5-propan-2-ylsulfanyl-2H-cyclohepta[c]pyrazole-3-carboxylate?
The InChIKey is WFYJCQAGLNCATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-6(2)20-8-5-4-7(16)10-9(12(8)17)11(15-14-10)13(18)19-3/h4-6,17H,1-3H3,(H,14,15).
What are the key properties of methyl 4-hydroxy-8-oxo-5-propan-2-ylsulfanyl-2H-cyclohepta[c]pyrazole-3-carboxylate?
methyl 4-hydroxy-8-oxo-5-propan-2-ylsulfanyl-2H-cyclohepta[c]pyrazole-3-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-8-oxo-5-propan-2-ylsulfanyl-2H-cyclohepta[c]pyrazole-3-carboxylate is sourced from PubChem (CID 123812484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).