ethyl 5,5-dihydroxy-1-(2-methoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

C20H20N2O5S — CID 123654708

IUPACethyl 5,5-dihydroxy-1-(2-methoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2OC)c2c1CS(O)(O)c1ccccc1-2
InChIInChI=1S/C20H20N2O5S/c1-3-27-20(23)18-14-12-28(24,25)17-11-7-4-8-13(17)19(14)22(21-18)15-9-5-6-10-16(15)26-2/h4-11,24-25H,3,12H2,1-2H3
InChIKeyIRLYTJSJDDDWHL-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.35
Rot. Bonds4

About ethyl 5,5-dihydroxy-1-(2-methoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

ethyl 5,5-dihydroxy-1-(2-methoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (PubChem CID 123654708) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl 5,5-dihydroxy-1-(2-methoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dihydroxy-1-(2-methoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
PubChem CID123654708
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Nameethyl 5,5-dihydroxy-1-(2-methoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2OC)c2c1CS(O)(O)c1ccccc1-2
InChIInChI=1S/C20H20N2O5S/c1-3-27-20(23)18-14-12-28(24,25)17-11-7-4-8-13(17)19(14)22(21-18)15-9-5-6-10-16(15)26-2/h4-11,24-25H,3,12H2,1-2H3
InChIKeyIRLYTJSJDDDWHL-UHFFFAOYSA-N
XLogP4.35
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 139229097
ethyl 5-amino-3-cyclobutyl-1-(2-methoxyphenyl)pyrazole-4-carboxylate
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ethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate
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CID 56838618
(2-fluorophenyl)methyl 1-(2-methoxyphenyl)-5-methyltriazole-4-carboxylate
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ethyl 8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylate
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CID 15681324
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66580855
ethyl 6-chloro-1-(2,4-dichlorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dihydroxy-1-(2-methoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5,5-dihydroxy-1-(2-methoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (CID 123654708) is ethyl 5,5-dihydroxy-1-(2-methoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5,5-dihydroxy-1-(2-methoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5,5-dihydroxy-1-(2-methoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2OC)c2c1CS(O)(O)c1ccccc1-2.
What is the InChIKey of ethyl 5,5-dihydroxy-1-(2-methoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The InChIKey is IRLYTJSJDDDWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-3-27-20(23)18-14-12-28(24,25)17-11-7-4-8-13(17)19(14)22(21-18)15-9-5-6-10-16(15)26-2/h4-11,24-25H,3,12H2,1-2H3.
What are the key properties of ethyl 5,5-dihydroxy-1-(2-methoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
ethyl 5,5-dihydroxy-1-(2-methoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dihydroxy-1-(2-methoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 123654708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).