5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid

C30H30ClN5O6S — CID 83276764

IUPAC5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
SMILESCCN1CCN(S(=O)(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2Oc2c(C)c(C(=O)O)nn2-c2ccccc2)CC1
InChIInChI=1S/C30H30ClN5O6S/c1-3-34-15-17-35(18-16-34)43(40,41)26-19-21(32-28(37)23-11-7-8-12-24(23)31)13-14-25(26)42-29-20(2)27(30(38)39)33-36(29)22-9-5-4-6-10-22/h4-14,19H,3,15-18H2,1-2H3,(H,32,37)(H,38,39)
InChIKeyDWFJTBSBRUJNNJ-UHFFFAOYSA-N
MW624.12 g/mol
LogP4.90
Rot. Bonds9

About 5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid

5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid (PubChem CID 83276764) has the molecular formula C30H30ClN5O6S and a molecular weight of 624.12 g/mol. Its IUPAC name is 5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
PubChem CID83276764
Molecular FormulaC30H30ClN5O6S
Molecular Weight624.12 g/mol
Exact Mass623.16
IUPAC Name5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
SMILESCCN1CCN(S(=O)(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2Oc2c(C)c(C(=O)O)nn2-c2ccccc2)CC1
InChIInChI=1S/C30H30ClN5O6S/c1-3-34-15-17-35(18-16-34)43(40,41)26-19-21(32-28(37)23-11-7-8-12-24(23)31)13-14-25(26)42-29-20(2)27(30(38)39)33-36(29)22-9-5-4-6-10-22/h4-14,19H,3,15-18H2,1-2H3,(H,32,37)(H,38,39)
InChIKeyDWFJTBSBRUJNNJ-UHFFFAOYSA-N
XLogP4.90
TPSA134.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.12
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-[(2-fluorobenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83273575
5-[4-[(2-chlorobenzoyl)amino]-2-(4-methylpiperazin-1-yl)sulfonylphenoxy]-1-ethyl-4-methylpyrazole-3-carboxylic acid
CID 83274009
1-(2,4-dimethylphenyl)-5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-(2-methylpropanoylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid
CID 98445258
5-[4-(cyclobutanecarbonylamino)-2-morpholin-4-ylsulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83285933
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 98440802
1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
CID 83278146
4-methyl-5-[4-[(2-methylbenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83272831
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-[2-(cyclopropylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 91633408
5-[4-(cyclopentanecarbonylamino)-2-(propylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83286218
1-(2-ethylphenyl)-4-methyl-5-[4-[[(2S)-2-methylbutanoyl]amino]-2-morpholin-4-ylsulfonylphenoxy]pyrazole-3-carboxylic acid
CID 98412708

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid (CID 83276764) is 5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid is CCN1CCN(S(=O)(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2Oc2c(C)c(C(=O)O)nn2-c2ccccc2)CC1.
What is the InChIKey of 5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is DWFJTBSBRUJNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O6S/c1-3-34-15-17-35(18-16-34)43(40,41)26-19-21(32-28(37)23-11-7-8-12-24(23)31)13-14-25(26)42-29-20(2)27(30(38)39)33-36(29)22-9-5-4-6-10-22/h4-14,19H,3,15-18H2,1-2H3,(H,32,37)(H,38,39).
What are the key properties of 5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid?
5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 624.12 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 83276764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).