3-fluoro-4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid

C12H12FN3O4S — CID 63823159

IUPAC3-fluoro-4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid
SMILESCc1cc(NS(=O)(=O)c2cc(C(=O)O)cc(F)c2C)n[nH]1
InChIInChI=1S/C12H12FN3O4S/c1-6-3-11(15-14-6)16-21(19,20)10-5-8(12(17)18)4-9(13)7(10)2/h3-5H,1-2H3,(H,17,18)(H2,14,15,16)
InChIKeyOBDJLMLFEALFQZ-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.66
Rot. Bonds4

About 3-fluoro-4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid

3-fluoro-4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid (PubChem CID 63823159) has the molecular formula C12H12FN3O4S and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid
PubChem CID63823159
Molecular FormulaC12H12FN3O4S
Molecular Weight313.31 g/mol
Exact Mass313.05
IUPAC Name3-fluoro-4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid
SMILESCc1cc(NS(=O)(=O)c2cc(C(=O)O)cc(F)c2C)n[nH]1
InChIInChI=1S/C12H12FN3O4S/c1-6-3-11(15-14-6)16-21(19,20)10-5-8(12(17)18)4-9(13)7(10)2/h3-5H,1-2H3,(H,17,18)(H2,14,15,16)
InChIKeyOBDJLMLFEALFQZ-UHFFFAOYSA-N
XLogP1.66
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 3-fluoro-4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid (CID 63823159) is 3-fluoro-4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid is Cc1cc(NS(=O)(=O)c2cc(C(=O)O)cc(F)c2C)n[nH]1.
What is the InChIKey of 3-fluoro-4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid?
The InChIKey is OBDJLMLFEALFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O4S/c1-6-3-11(15-14-6)16-21(19,20)10-5-8(12(17)18)4-9(13)7(10)2/h3-5H,1-2H3,(H,17,18)(H2,14,15,16).
What are the key properties of 3-fluoro-4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid?
3-fluoro-4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid has a molecular weight of 313.31 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 63823159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).