4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1-phenylpyrazole-3-carboxylic acid

C24H28N4O6S — CID 83286124

IUPAC4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1-phenylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccccc2)c1Oc1ccc(NC(=O)C(C)C)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C24H28N4O6S/c1-14(2)22(29)25-17-11-12-19(20(13-17)35(32,33)27-15(3)4)34-23-16(5)21(24(30)31)26-28(23)18-9-7-6-8-10-18/h6-15,27H,1-5H3,(H,25,29)(H,30,31)
InChIKeyIGCFWIKEFJYTOZ-UHFFFAOYSA-N
MW500.58 g/mol
LogP3.95
Rot. Bonds9

About 4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1-phenylpyrazole-3-carboxylic acid

4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1-phenylpyrazole-3-carboxylic acid (PubChem CID 83286124) has the molecular formula C24H28N4O6S and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1-phenylpyrazole-3-carboxylic acid
PubChem CID83286124
Molecular FormulaC24H28N4O6S
Molecular Weight500.58 g/mol
Exact Mass500.17
IUPAC Name4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1-phenylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccccc2)c1Oc1ccc(NC(=O)C(C)C)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C24H28N4O6S/c1-14(2)22(29)25-17-11-12-19(20(13-17)35(32,33)27-15(3)4)34-23-16(5)21(24(30)31)26-28(23)18-9-7-6-8-10-18/h6-15,27H,1-5H3,(H,25,29)(H,30,31)
InChIKeyIGCFWIKEFJYTOZ-UHFFFAOYSA-N
XLogP3.95
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-ethylphenyl)-4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid
CID 91633379
4-methyl-5-[4-[(2-methylbenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83272831
5-[2-(tert-butylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83286089
5-[2-(cyclopropylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 91633408
1-(4-fluorophenyl)-4-methyl-5-[2-(propan-2-ylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]pyrazole-3-carboxylic acid
CID 90488397
5-[2-(tert-butylsulfamoyl)-4-(3,3-dimethylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83285935
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 98440802
5-[4-(2-ethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83276749
5-[4-(cyclopentanecarbonylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
CID 90488405
5-[4-(cyclopentanecarbonylamino)-2-(propylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83286218
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(4-fluorobenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 98444597
5-[2-(butan-2-ylsulfamoyl)-4-(3-methylbutanoylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 83286145

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1-phenylpyrazole-3-carboxylic acid (CID 83286124) is 4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1-phenylpyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(-c2ccccc2)c1Oc1ccc(NC(=O)C(C)C)cc1S(=O)(=O)NC(C)C.
What is the InChIKey of 4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is IGCFWIKEFJYTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6S/c1-14(2)22(29)25-17-11-12-19(20(13-17)35(32,33)27-15(3)4)34-23-16(5)21(24(30)31)26-28(23)18-9-7-6-8-10-18/h6-15,27H,1-5H3,(H,25,29)(H,30,31).
What are the key properties of 4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1-phenylpyrazole-3-carboxylic acid?
4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 500.58 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 83286124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).