5-[2-(cyclopropylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid

C25H28N4O6S — CID 91633408

IUPAC5-[2-(cyclopropylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
SMILESCCC(C)C(=O)Nc1ccc(Oc2c(C)c(C(=O)O)nn2-c2ccccc2)c(S(=O)(=O)NC2CC2)c1
InChIInChI=1S/C25H28N4O6S/c1-4-15(2)23(30)26-18-12-13-20(21(14-18)36(33,34)28-17-10-11-17)35-24-16(3)22(25(31)32)27-29(24)19-8-6-5-7-9-19/h5-9,12-15,17,28H,4,10-11H2,1-3H3,(H,26,30)(H,31,32)
InChIKeyLFQPGHXLZAULEA-UHFFFAOYSA-N
MW512.59 g/mol
LogP4.10
Rot. Bonds10

About 5-[2-(cyclopropylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid

5-[2-(cyclopropylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid (PubChem CID 91633408) has the molecular formula C25H28N4O6S and a molecular weight of 512.59 g/mol. Its IUPAC name is 5-[2-(cyclopropylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(cyclopropylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
PubChem CID91633408
Molecular FormulaC25H28N4O6S
Molecular Weight512.59 g/mol
Exact Mass512.17
IUPAC Name5-[2-(cyclopropylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
SMILESCCC(C)C(=O)Nc1ccc(Oc2c(C)c(C(=O)O)nn2-c2ccccc2)c(S(=O)(=O)NC2CC2)c1
InChIInChI=1S/C25H28N4O6S/c1-4-15(2)23(30)26-18-12-13-20(21(14-18)36(33,34)28-17-10-11-17)35-24-16(3)22(25(31)32)27-29(24)19-8-6-5-7-9-19/h5-9,12-15,17,28H,4,10-11H2,1-3H3,(H,26,30)(H,31,32)
InChIKeyLFQPGHXLZAULEA-UHFFFAOYSA-N
XLogP4.10
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(tert-butylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83286089
4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1-phenylpyrazole-3-carboxylic acid
CID 83286124
5-[4-(cyclopropanecarbonylamino)-2-(cyclopropylsulfamoyl)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid
CID 83286174
5-[4-(cyclopentanecarbonylamino)-2-(propylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83286218
5-[2-(cyclopropylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 83276587
5-[4-(cyclopropanecarbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83272727
1-(4-methoxyphenyl)-4-methyl-5-[4-[[(2R)-2-methylbutanoyl]amino]-2-(2-morpholin-4-ylethylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid
CID 98441825
5-[4-(2-ethylbutanoylamino)-2-(furan-2-ylmethylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83276749
5-[2-(butan-2-ylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 83286141
5-[2-(tert-butylsulfamoyl)-4-(3,3-dimethylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83285935
1-(2-ethylphenyl)-4-methyl-5-[4-[[(2S)-2-methylbutanoyl]amino]-2-morpholin-4-ylsulfonylphenoxy]pyrazole-3-carboxylic acid
CID 98412708
1-(2-ethylphenyl)-4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid
CID 91633379

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[2-(cyclopropylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid (CID 91633408) is 5-[2-(cyclopropylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(cyclopropylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2-(cyclopropylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid is CCC(C)C(=O)Nc1ccc(Oc2c(C)c(C(=O)O)nn2-c2ccccc2)c(S(=O)(=O)NC2CC2)c1.
What is the InChIKey of 5-[2-(cyclopropylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is LFQPGHXLZAULEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6S/c1-4-15(2)23(30)26-18-12-13-20(21(14-18)36(33,34)28-17-10-11-17)35-24-16(3)22(25(31)32)27-29(24)19-8-6-5-7-9-19/h5-9,12-15,17,28H,4,10-11H2,1-3H3,(H,26,30)(H,31,32).
What are the key properties of 5-[2-(cyclopropylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
5-[2-(cyclopropylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 512.59 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 91633408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).