5-[2-(tert-butylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid

C26H30N4O6S — CID 83277467

IUPAC5-[2-(tert-butylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c(C)c2Oc2ccc(NC(=O)C3CC3)cc2S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C26H30N4O6S/c1-15-6-11-19(12-7-15)30-24(16(2)22(28-30)25(32)33)36-20-13-10-18(27-23(31)17-8-9-17)14-21(20)37(34,35)29-26(3,4)5/h6-7,10-14,17,29H,8-9H2,1-5H3,(H,27,31)(H,32,33)
InChIKeySELMADKDGYPBCE-UHFFFAOYSA-N
MW526.62 g/mol
LogP4.40
Rot. Bonds8

About 5-[2-(tert-butylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid

5-[2-(tert-butylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid (PubChem CID 83277467) has the molecular formula C26H30N4O6S and a molecular weight of 526.62 g/mol. Its IUPAC name is 5-[2-(tert-butylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(tert-butylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
PubChem CID83277467
Molecular FormulaC26H30N4O6S
Molecular Weight526.62 g/mol
Exact Mass526.19
IUPAC Name5-[2-(tert-butylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c(C)c2Oc2ccc(NC(=O)C3CC3)cc2S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C26H30N4O6S/c1-15-6-11-19(12-7-15)30-24(16(2)22(28-30)25(32)33)36-20-13-10-18(27-23(31)17-8-9-17)14-21(20)37(34,35)29-26(3,4)5/h6-7,10-14,17,29H,8-9H2,1-5H3,(H,27,31)(H,32,33)
InChIKeySELMADKDGYPBCE-UHFFFAOYSA-N
XLogP4.40
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(cyclopropanecarbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83272727
5-[4-(cyclopropanecarbonylamino)-2-(cyclopropylsulfamoyl)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid
CID 83286174
5-[4-(cyclopropanecarbonylamino)-2-(propylsulfamoyl)phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid
CID 83286215
5-[2-(tert-butylsulfamoyl)-4-(3,3-dimethylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83285935
5-[2-(tert-butylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83286089
5-[4-(cyclopentanecarbonylamino)-2-(propylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83286218
5-[2-(butan-2-ylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 83286141
5-[4-(cyclobutanecarbonylamino)-2-morpholin-4-ylsulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83285933
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopropanecarbonylamino)phenoxy]-1-tert-butyl-4-methylpyrazole-3-carboxylic acid
CID 98766654
5-[4-(cyclopentanecarbonylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
CID 90488405
4-methyl-5-[4-[(2-methylbenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83272831
5-[2-(cyclopropylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 91633408

Frequently Asked Questions

What is the IUPAC name of 5-[2-(tert-butylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-[2-(tert-butylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid (CID 83277467) is 5-[2-(tert-butylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(tert-butylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2-(tert-butylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid is Cc1ccc(-n2nc(C(=O)O)c(C)c2Oc2ccc(NC(=O)C3CC3)cc2S(=O)(=O)NC(C)(C)C)cc1.
What is the InChIKey of 5-[2-(tert-butylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is SELMADKDGYPBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6S/c1-15-6-11-19(12-7-15)30-24(16(2)22(28-30)25(32)33)36-20-13-10-18(27-23(31)17-8-9-17)14-21(20)37(34,35)29-26(3,4)5/h6-7,10-14,17,29H,8-9H2,1-5H3,(H,27,31)(H,32,33).
What are the key properties of 5-[2-(tert-butylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid?
5-[2-(tert-butylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 526.62 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(tert-butylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 83277467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).