methyl 5-[1-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]furan-2-carboxylate

C13H16N2O3S — CID 79084167

IUPACmethyl 5-[1-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Sc2cc(C)nn2C)o1
InChIInChI=1S/C13H16N2O3S/c1-8-7-12(15(3)14-8)19-9(2)10-5-6-11(18-10)13(16)17-4/h5-7,9H,1-4H3
InChIKeyGACGVRUVFUXILI-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.96
Rot. Bonds4

About methyl 5-[1-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]furan-2-carboxylate

methyl 5-[1-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]furan-2-carboxylate (PubChem CID 79084167) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is methyl 5-[1-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]furan-2-carboxylate
PubChem CID79084167
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Namemethyl 5-[1-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Sc2cc(C)nn2C)o1
InChIInChI=1S/C13H16N2O3S/c1-8-7-12(15(3)14-8)19-9(2)10-5-6-11(18-10)13(16)17-4/h5-7,9H,1-4H3
InChIKeyGACGVRUVFUXILI-UHFFFAOYSA-N
XLogP2.96
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]furan-2-carboxylate (CID 79084167) is methyl 5-[1-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)Sc2cc(C)nn2C)o1.
What is the InChIKey of methyl 5-[1-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]furan-2-carboxylate?
The InChIKey is GACGVRUVFUXILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-8-7-12(15(3)14-8)19-9(2)10-5-6-11(18-10)13(16)17-4/h5-7,9H,1-4H3.
What are the key properties of methyl 5-[1-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]furan-2-carboxylate?
methyl 5-[1-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]furan-2-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]furan-2-carboxylate is sourced from PubChem (CID 79084167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).