5-[4-[(3-fluorobenzoyl)amino]-2-(propylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid

C22H23FN4O6S — CID 83286019

IUPAC5-[4-[(3-fluorobenzoyl)amino]-2-(propylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
SMILESCCCNS(=O)(=O)c1cc(NC(=O)c2cccc(F)c2)ccc1Oc1c(C)c(C(=O)O)nn1C
InChIInChI=1S/C22H23FN4O6S/c1-4-10-24-34(31,32)18-12-16(25-20(28)14-6-5-7-15(23)11-14)8-9-17(18)33-21-13(2)19(22(29)30)26-27(21)3/h5-9,11-12,24H,4,10H2,1-3H3,(H,25,28)(H,29,30)
InChIKeyGYGRYJSFVRLGAE-UHFFFAOYSA-N
MW490.51 g/mol
LogP3.30
Rot. Bonds9

About 5-[4-[(3-fluorobenzoyl)amino]-2-(propylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid

5-[4-[(3-fluorobenzoyl)amino]-2-(propylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid (PubChem CID 83286019) has the molecular formula C22H23FN4O6S and a molecular weight of 490.51 g/mol. Its IUPAC name is 5-[4-[(3-fluorobenzoyl)amino]-2-(propylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(3-fluorobenzoyl)amino]-2-(propylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
PubChem CID83286019
Molecular FormulaC22H23FN4O6S
Molecular Weight490.51 g/mol
Exact Mass490.13
IUPAC Name5-[4-[(3-fluorobenzoyl)amino]-2-(propylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
SMILESCCCNS(=O)(=O)c1cc(NC(=O)c2cccc(F)c2)ccc1Oc1c(C)c(C(=O)O)nn1C
InChIInChI=1S/C22H23FN4O6S/c1-4-10-24-34(31,32)18-12-16(25-20(28)14-6-5-7-15(23)11-14)8-9-17(18)33-21-13(2)19(22(29)30)26-27(21)3/h5-9,11-12,24H,4,10H2,1-3H3,(H,25,28)(H,29,30)
InChIKeyGYGRYJSFVRLGAE-UHFFFAOYSA-N
XLogP3.30
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1,4-dimethyl-5-[4-[(2-methylbenzoyl)amino]-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid
CID 83282067
5-[2-(butan-2-ylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
CID 91633270
5-[4-(cyclopentanecarbonylamino)-2-(propylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83286218
1-(3-fluorophenyl)-5-[4-(furan-2-carbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methylpyrazole-3-carboxylic acid
CID 91632987
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(4-fluorobenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 98444597
1-(3-fluorophenyl)-5-[4-[(3-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
CID 83276442
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(3-methylbutanoylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 98440832
5-[2-(butan-2-ylsulfamoyl)-4-(3-methylbutanoylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 83286145
1-tert-butyl-5-[2-(2-methoxyethylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid
CID 91633258
5-[4-(cyclopentanecarbonylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
CID 90488405
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 98439891
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 98439890

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-fluorobenzoyl)amino]-2-(propylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-[(3-fluorobenzoyl)amino]-2-(propylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid (CID 83286019) is 5-[4-[(3-fluorobenzoyl)amino]-2-(propylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[(3-fluorobenzoyl)amino]-2-(propylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-[(3-fluorobenzoyl)amino]-2-(propylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid is CCCNS(=O)(=O)c1cc(NC(=O)c2cccc(F)c2)ccc1Oc1c(C)c(C(=O)O)nn1C.
What is the InChIKey of 5-[4-[(3-fluorobenzoyl)amino]-2-(propylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid?
The InChIKey is GYGRYJSFVRLGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O6S/c1-4-10-24-34(31,32)18-12-16(25-20(28)14-6-5-7-15(23)11-14)8-9-17(18)33-21-13(2)19(22(29)30)26-27(21)3/h5-9,11-12,24H,4,10H2,1-3H3,(H,25,28)(H,29,30).
What are the key properties of 5-[4-[(3-fluorobenzoyl)amino]-2-(propylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid?
5-[4-[(3-fluorobenzoyl)amino]-2-(propylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid has a molecular weight of 490.51 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-fluorobenzoyl)amino]-2-(propylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 83286019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).