4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-5-methylthiophene-2-carboxylic acid

C11H11F2N3O4S2 — CID 136530660

IUPAC4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1[nH]nc(C(F)F)c1NS(=O)(=O)c1cc(C(=O)O)sc1C
InChIInChI=1S/C11H11F2N3O4S2/c1-4-8(9(10(12)13)15-14-4)16-22(19,20)7-3-6(11(17)18)21-5(7)2/h3,10,16H,1-2H3,(H,14,15)(H,17,18)
InChIKeyHZHBNJFPOWSHLG-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.52
Rot. Bonds5

About 4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-5-methylthiophene-2-carboxylic acid

4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 136530660) has the molecular formula C11H11F2N3O4S2 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-5-methylthiophene-2-carboxylic acid
PubChem CID136530660
Molecular FormulaC11H11F2N3O4S2
Molecular Weight351.36 g/mol
Exact Mass351.02
IUPAC Name4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1[nH]nc(C(F)F)c1NS(=O)(=O)c1cc(C(=O)O)sc1C
InChIInChI=1S/C11H11F2N3O4S2/c1-4-8(9(10(12)13)15-14-4)16-22(19,20)7-3-6(11(17)18)21-5(7)2/h3,10,16H,1-2H3,(H,14,15)(H,17,18)
InChIKeyHZHBNJFPOWSHLG-UHFFFAOYSA-N
XLogP2.52
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-5-methylthiophene-2-carboxylic acid (CID 136530660) is 4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-5-methylthiophene-2-carboxylic acid is Cc1[nH]nc(C(F)F)c1NS(=O)(=O)c1cc(C(=O)O)sc1C.
What is the InChIKey of 4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is HZHBNJFPOWSHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O4S2/c1-4-8(9(10(12)13)15-14-4)16-22(19,20)7-3-6(11(17)18)21-5(7)2/h3,10,16H,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-5-methylthiophene-2-carboxylic acid?
4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 351.36 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 136530660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).