1-(2,4-dimethylphenyl)-5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-(2-methylpropanoylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid

C29H37N5O6S — CID 98445258

IUPAC1-(2,4-dimethylphenyl)-5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-(2-methylpropanoylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid
SMILESCCN1CCN(S(=O)(=O)c2cc(NC(=O)C(C)C)ccc2Oc2c(C)c(C(=O)O)nn2-c2ccc(C)cc2C)CC1
InChIInChI=1S/C29H37N5O6S/c1-7-32-12-14-33(15-13-32)41(38,39)25-17-22(30-27(35)18(2)3)9-11-24(25)40-28-21(6)26(29(36)37)31-34(28)23-10-8-19(4)16-20(23)5/h8-11,16-18H,7,12-15H2,1-6H3,(H,30,35)(H,36,37)
InChIKeyPMHMLRLWEBJJDY-UHFFFAOYSA-N
MW583.71 g/mol
LogP4.21
Rot. Bonds9

About 1-(2,4-dimethylphenyl)-5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-(2-methylpropanoylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid

1-(2,4-dimethylphenyl)-5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-(2-methylpropanoylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid (PubChem CID 98445258) has the molecular formula C29H37N5O6S and a molecular weight of 583.71 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-(2-methylpropanoylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-(2-methylpropanoylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid
PubChem CID98445258
Molecular FormulaC29H37N5O6S
Molecular Weight583.71 g/mol
Exact Mass583.25
IUPAC Name1-(2,4-dimethylphenyl)-5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-(2-methylpropanoylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid
SMILESCCN1CCN(S(=O)(=O)c2cc(NC(=O)C(C)C)ccc2Oc2c(C)c(C(=O)O)nn2-c2ccc(C)cc2C)CC1
InChIInChI=1S/C29H37N5O6S/c1-7-32-12-14-33(15-13-32)41(38,39)25-17-22(30-27(35)18(2)3)9-11-24(25)40-28-21(6)26(29(36)37)31-34(28)23-10-8-19(4)16-20(23)5/h8-11,16-18H,7,12-15H2,1-6H3,(H,30,35)(H,36,37)
InChIKeyPMHMLRLWEBJJDY-UHFFFAOYSA-N
XLogP4.21
TPSA134.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.71
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-ethylphenyl)-4-methyl-5-[4-[[(2S)-2-methylbutanoyl]amino]-2-morpholin-4-ylsulfonylphenoxy]pyrazole-3-carboxylic acid
CID 98412708
5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83276764
5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-[(2-fluorobenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83273575
1-(2-ethylphenyl)-4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid
CID 91633379
5-[2-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-(2-methylpropanoylamino)phenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid
CID 83272624
4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1-phenylpyrazole-3-carboxylic acid
CID 83286124
1-(2-ethylphenyl)-5-[4-[(4-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
CID 83276773
5-[2-(tert-butylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83286089
5-[4-[(2-chlorobenzoyl)amino]-2-(4-methylpiperazin-1-yl)sulfonylphenoxy]-1-ethyl-4-methylpyrazole-3-carboxylic acid
CID 83274009
5-[2-(cyclopropylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 91633408
1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
CID 83278146
5-[4-(cyclopropanecarbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83272727

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-(2-methylpropanoylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(2,4-dimethylphenyl)-5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-(2-methylpropanoylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid (CID 98445258) is 1-(2,4-dimethylphenyl)-5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-(2-methylpropanoylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-(2-methylpropanoylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dimethylphenyl)-5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-(2-methylpropanoylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid is CCN1CCN(S(=O)(=O)c2cc(NC(=O)C(C)C)ccc2Oc2c(C)c(C(=O)O)nn2-c2ccc(C)cc2C)CC1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-(2-methylpropanoylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid?
The InChIKey is PMHMLRLWEBJJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O6S/c1-7-32-12-14-33(15-13-32)41(38,39)25-17-22(30-27(35)18(2)3)9-11-24(25)40-28-21(6)26(29(36)37)31-34(28)23-10-8-19(4)16-20(23)5/h8-11,16-18H,7,12-15H2,1-6H3,(H,30,35)(H,36,37).
What are the key properties of 1-(2,4-dimethylphenyl)-5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-(2-methylpropanoylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid?
1-(2,4-dimethylphenyl)-5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-(2-methylpropanoylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid has a molecular weight of 583.71 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-(2-methylpropanoylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 98445258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).