5-[1-(1-methylpyrazol-4-yl)sulfanylethyl]furan-2-carboxylic acid

C11H12N2O3S — CID 79084857

IUPAC5-[1-(1-methylpyrazol-4-yl)sulfanylethyl]furan-2-carboxylic acid
SMILESCC(Sc1cnn(C)c1)c1ccc(C(=O)O)o1
InChIInChI=1S/C11H12N2O3S/c1-7(17-8-5-12-13(2)6-8)9-3-4-10(16-9)11(14)15/h3-7H,1-2H3,(H,14,15)
InChIKeyGNLODJUCYAKPDP-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.56
Rot. Bonds4

About 5-[1-(1-methylpyrazol-4-yl)sulfanylethyl]furan-2-carboxylic acid

5-[1-(1-methylpyrazol-4-yl)sulfanylethyl]furan-2-carboxylic acid (PubChem CID 79084857) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 5-[1-(1-methylpyrazol-4-yl)sulfanylethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(1-methylpyrazol-4-yl)sulfanylethyl]furan-2-carboxylic acid
PubChem CID79084857
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name5-[1-(1-methylpyrazol-4-yl)sulfanylethyl]furan-2-carboxylic acid
SMILESCC(Sc1cnn(C)c1)c1ccc(C(=O)O)o1
InChIInChI=1S/C11H12N2O3S/c1-7(17-8-5-12-13(2)6-8)9-3-4-10(16-9)11(14)15/h3-7H,1-2H3,(H,14,15)
InChIKeyGNLODJUCYAKPDP-UHFFFAOYSA-N
XLogP2.56
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 20989988
5-[1-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]furan-2-carboxylic acid
CID 79084792
5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid
CID 78979671
5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 79141045
5-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid
CID 78979329
5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid
CID 22685286
2-methyl-2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylpentanoic acid
CID 64705302
5-(1-cyclohexylsulfanylethyl)furan-2-carboxylic acid
CID 79084513
2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one
CID 61385060
5-[1-(2-ethoxy-2-oxoethyl)sulfanylethyl]furan-2-carboxylic acid
CID 79084512
4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
CID 63100011
5-(1-bromoethyl)furan-2-carboxylic acid
CID 174249698

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-methylpyrazol-4-yl)sulfanylethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(1-methylpyrazol-4-yl)sulfanylethyl]furan-2-carboxylic acid (CID 79084857) is 5-[1-(1-methylpyrazol-4-yl)sulfanylethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(1-methylpyrazol-4-yl)sulfanylethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(1-methylpyrazol-4-yl)sulfanylethyl]furan-2-carboxylic acid is CC(Sc1cnn(C)c1)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-(1-methylpyrazol-4-yl)sulfanylethyl]furan-2-carboxylic acid?
The InChIKey is GNLODJUCYAKPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-7(17-8-5-12-13(2)6-8)9-3-4-10(16-9)11(14)15/h3-7H,1-2H3,(H,14,15).
What are the key properties of 5-[1-(1-methylpyrazol-4-yl)sulfanylethyl]furan-2-carboxylic acid?
5-[1-(1-methylpyrazol-4-yl)sulfanylethyl]furan-2-carboxylic acid has a molecular weight of 252.29 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-methylpyrazol-4-yl)sulfanylethyl]furan-2-carboxylic acid is sourced from PubChem (CID 79084857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).