3-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid

C9H13F2N3O5S — CID 107479026

IUPAC3-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(S(=O)(=O)N(CCO)CC(F)F)c1C(=O)O
InChIInChI=1S/C9H13F2N3O5S/c1-5-7(9(16)17)8(13-12-5)20(18,19)14(2-3-15)4-6(10)11/h6,15H,2-4H2,1H3,(H,12,13)(H,16,17)
InChIKeyMMGRRYDYTGAOGD-UHFFFAOYSA-N
MW313.28 g/mol
LogP-0.34
Rot. Bonds7

About 3-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid

3-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid (PubChem CID 107479026) has the molecular formula C9H13F2N3O5S and a molecular weight of 313.28 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid
PubChem CID107479026
Molecular FormulaC9H13F2N3O5S
Molecular Weight313.28 g/mol
Exact Mass313.05
IUPAC Name3-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(S(=O)(=O)N(CCO)CC(F)F)c1C(=O)O
InChIInChI=1S/C9H13F2N3O5S/c1-5-7(9(16)17)8(13-12-5)20(18,19)14(2-3-15)4-6(10)11/h6,15H,2-4H2,1H3,(H,12,13)(H,16,17)
InChIKeyMMGRRYDYTGAOGD-UHFFFAOYSA-N
XLogP-0.34
TPSA123.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid (CID 107479026) is 3-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid is Cc1[nH]nc(S(=O)(=O)N(CCO)CC(F)F)c1C(=O)O.
What is the InChIKey of 3-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is MMGRRYDYTGAOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O5S/c1-5-7(9(16)17)8(13-12-5)20(18,19)14(2-3-15)4-6(10)11/h6,15H,2-4H2,1H3,(H,12,13)(H,16,17).
What are the key properties of 3-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
3-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 313.28 g/mol, XLogP of -0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 107479026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).