5-[4-(cyclopentanecarbonylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid

C21H28N4O6S — CID 90488405

IUPAC5-[4-(cyclopentanecarbonylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(C)c1Oc1ccc(NC(=O)C2CCCC2)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C21H28N4O6S/c1-12(2)24-32(29,30)17-11-15(22-19(26)14-7-5-6-8-14)9-10-16(17)31-20-13(3)18(21(27)28)23-25(20)4/h9-12,14,24H,5-8H2,1-4H3,(H,22,26)(H,27,28)
InChIKeyBRFUYICYPHPZDK-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.03
Rot. Bonds8

About 5-[4-(cyclopentanecarbonylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid

5-[4-(cyclopentanecarbonylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid (PubChem CID 90488405) has the molecular formula C21H28N4O6S and a molecular weight of 464.54 g/mol. Its IUPAC name is 5-[4-(cyclopentanecarbonylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(cyclopentanecarbonylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
PubChem CID90488405
Molecular FormulaC21H28N4O6S
Molecular Weight464.54 g/mol
Exact Mass464.17
IUPAC Name5-[4-(cyclopentanecarbonylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(C)c1Oc1ccc(NC(=O)C2CCCC2)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C21H28N4O6S/c1-12(2)24-32(29,30)17-11-15(22-19(26)14-7-5-6-8-14)9-10-16(17)31-20-13(3)18(21(27)28)23-25(20)4/h9-12,14,24H,5-8H2,1-4H3,(H,22,26)(H,27,28)
InChIKeyBRFUYICYPHPZDK-UHFFFAOYSA-N
XLogP3.03
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopropanecarbonylamino)phenoxy]-1-tert-butyl-4-methylpyrazole-3-carboxylic acid
CID 98766654
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopentanecarbonylamino)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid
CID 98274991
5-[4-(cyclopentanecarbonylamino)-2-(propylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83286218
4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1-phenylpyrazole-3-carboxylic acid
CID 83286124
5-[4-(cyclopropanecarbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83272727
5-[2-(butan-2-ylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 83286141
5-[2-(tert-butylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83277467
5-[2-(butan-2-ylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
CID 91633270
5-[4-(cyclopentanecarbonylamino)-2-(2-methoxyethylsulfamoyl)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid
CID 83274519
1-(2-ethylphenyl)-4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid
CID 91633379
5-[4-(cyclopropanecarbonylamino)-2-(cyclopropylsulfamoyl)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid
CID 83286174
5-[4-(cyclobutanecarbonylamino)-2-morpholin-4-ylsulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83285933

Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyclopentanecarbonylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-(cyclopentanecarbonylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid (CID 90488405) is 5-[4-(cyclopentanecarbonylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(cyclopentanecarbonylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-(cyclopentanecarbonylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(C)c1Oc1ccc(NC(=O)C2CCCC2)cc1S(=O)(=O)NC(C)C.
What is the InChIKey of 5-[4-(cyclopentanecarbonylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid?
The InChIKey is BRFUYICYPHPZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6S/c1-12(2)24-32(29,30)17-11-15(22-19(26)14-7-5-6-8-14)9-10-16(17)31-20-13(3)18(21(27)28)23-25(20)4/h9-12,14,24H,5-8H2,1-4H3,(H,22,26)(H,27,28).
What are the key properties of 5-[4-(cyclopentanecarbonylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid?
5-[4-(cyclopentanecarbonylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid has a molecular weight of 464.54 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(cyclopentanecarbonylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 90488405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).