methyl 1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrazole-3-carboxylate

C13H14N2O5S — CID 90480578

IUPACmethyl 1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccco2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C13H14N2O5S/c1-19-13(16)10-7-11(12-3-2-5-20-12)15(14-10)9-4-6-21(17,18)8-9/h2-3,5,7,9H,4,6,8H2,1H3
InChIKeyLUDIKGXXIOCLCX-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.29
Rot. Bonds3

About methyl 1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrazole-3-carboxylate

methyl 1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrazole-3-carboxylate (PubChem CID 90480578) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is methyl 1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrazole-3-carboxylate
PubChem CID90480578
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Namemethyl 1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccco2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C13H14N2O5S/c1-19-13(16)10-7-11(12-3-2-5-20-12)15(14-10)9-4-6-21(17,18)8-9/h2-3,5,7,9H,4,6,8H2,1H3
InChIKeyLUDIKGXXIOCLCX-UHFFFAOYSA-N
XLogP1.29
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662403
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42271313
1-(1,1-dioxothiolan-3-yl)-N,5-bis(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997352
1-[(3R)-1,1-dioxothiolan-3-yl]-4-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 95915989
N-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341833
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662222
N-(2,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-phenylpyrazole-3-carboxamide
CID 42343549
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-5-phenylpyrazole-3-carboxamide
CID 42476036
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997349
1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 42341876
[1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 17016067
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 42341820

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrazole-3-carboxylate?
The IUPAC name of methyl 1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrazole-3-carboxylate (CID 90480578) is methyl 1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrazole-3-carboxylate is COC(=O)c1cc(-c2ccco2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of methyl 1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrazole-3-carboxylate?
The InChIKey is LUDIKGXXIOCLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-19-13(16)10-7-11(12-3-2-5-20-12)15(14-10)9-4-6-21(17,18)8-9/h2-3,5,7,9H,4,6,8H2,1H3.
What are the key properties of methyl 1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrazole-3-carboxylate?
methyl 1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrazole-3-carboxylate has a molecular weight of 310.33 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 90480578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).