4-[(5-ethyl-1H-pyrazol-3-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid

C12H15N3O5S — CID 104617452

IUPAC4-[(5-ethyl-1H-pyrazol-3-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCCc1cc(NS(=O)(=O)c2c(C)oc(C)c2C(=O)O)n[nH]1
InChIInChI=1S/C12H15N3O5S/c1-4-8-5-9(14-13-8)15-21(18,19)11-7(3)20-6(2)10(11)12(16)17/h5H,4H2,1-3H3,(H,16,17)(H2,13,14,15)
InChIKeyZHNSCQAKIBUKDA-UHFFFAOYSA-N
MW313.34 g/mol
LogP1.68
Rot. Bonds5

About 4-[(5-ethyl-1H-pyrazol-3-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid

4-[(5-ethyl-1H-pyrazol-3-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid (PubChem CID 104617452) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is 4-[(5-ethyl-1H-pyrazol-3-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5-ethyl-1H-pyrazol-3-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
PubChem CID104617452
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name4-[(5-ethyl-1H-pyrazol-3-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCCc1cc(NS(=O)(=O)c2c(C)oc(C)c2C(=O)O)n[nH]1
InChIInChI=1S/C12H15N3O5S/c1-4-8-5-9(14-13-8)15-21(18,19)11-7(3)20-6(2)10(11)12(16)17/h5H,4H2,1-3H3,(H,16,17)(H2,13,14,15)
InChIKeyZHNSCQAKIBUKDA-UHFFFAOYSA-N
XLogP1.68
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-1H-pyrazol-3-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
The IUPAC name of 4-[(5-ethyl-1H-pyrazol-3-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid (CID 104617452) is 4-[(5-ethyl-1H-pyrazol-3-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 4-[(5-ethyl-1H-pyrazol-3-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 4-[(5-ethyl-1H-pyrazol-3-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid is CCc1cc(NS(=O)(=O)c2c(C)oc(C)c2C(=O)O)n[nH]1.
What is the InChIKey of 4-[(5-ethyl-1H-pyrazol-3-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
The InChIKey is ZHNSCQAKIBUKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-4-8-5-9(14-13-8)15-21(18,19)11-7(3)20-6(2)10(11)12(16)17/h5H,4H2,1-3H3,(H,16,17)(H2,13,14,15).
What are the key properties of 4-[(5-ethyl-1H-pyrazol-3-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
4-[(5-ethyl-1H-pyrazol-3-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid has a molecular weight of 313.34 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-1H-pyrazol-3-yl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 104617452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).