5-[4-[2-(benzoylsulfamoyl)phenyl]-2-ethylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid

C29H29N3O5S — CID 67664209

IUPAC5-[4-[2-(benzoylsulfamoyl)phenyl]-2-ethylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid
SMILESCCCn1nc(C)c(C(=O)O)c1-c1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1CC
InChIInChI=1S/C29H29N3O5S/c1-4-17-32-27(26(29(34)35)19(3)30-32)24-16-15-22(18-20(24)5-2)23-13-9-10-14-25(23)38(36,37)31-28(33)21-11-7-6-8-12-21/h6-16,18H,4-5,17H2,1-3H3,(H,31,33)(H,34,35)
InChIKeyCBUNNYKWHYUZMX-UHFFFAOYSA-N
MW531.63 g/mol
LogP5.31
Rot. Bonds9

About 5-[4-[2-(benzoylsulfamoyl)phenyl]-2-ethylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid

5-[4-[2-(benzoylsulfamoyl)phenyl]-2-ethylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid (PubChem CID 67664209) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is 5-[4-[2-(benzoylsulfamoyl)phenyl]-2-ethylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-[2-(benzoylsulfamoyl)phenyl]-2-ethylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid
PubChem CID67664209
Molecular FormulaC29H29N3O5S
Molecular Weight531.63 g/mol
Exact Mass531.18
IUPAC Name5-[4-[2-(benzoylsulfamoyl)phenyl]-2-ethylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid
SMILESCCCn1nc(C)c(C(=O)O)c1-c1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1CC
InChIInChI=1S/C29H29N3O5S/c1-4-17-32-27(26(29(34)35)19(3)30-32)24-16-15-22(18-20(24)5-2)23-13-9-10-14-25(23)38(36,37)31-28(33)21-11-7-6-8-12-21/h6-16,18H,4-5,17H2,1-3H3,(H,31,33)(H,34,35)
InChIKeyCBUNNYKWHYUZMX-UHFFFAOYSA-N
XLogP5.31
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[2-(benzoylsulfamoyl)phenyl]-2-cyclopropylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid
CID 67662946
5-[4-[2-(benzoylsulfamoyl)phenyl]-2-cyclopropylphenyl]-3-methyl-1-propylpyrazole-4-carboxamide
CID 67662896
methyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylate
CID 10602638
N-[2-[4-[(2-butyl-5,6-dimethylimidazo[1,2-b][1,2,4]triazol-3-yl)methyl]phenyl]phenyl]sulfonylbenzamide
CID 19779413
ethyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-ethylpyrazole-4-carboxylate
CID 18944047
6-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-ethyl-7-oxo-[1,3]oxazolo[5,4-d]pyrimidine-2-carboxylic acid
CID 19769518
(2-phenylphenyl)sulfonylcarbamic acid
CID 23312596
N-[2-[4-[[4-methyl-6-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide
CID 54070636
N-[2-[4-[[3-butyl-5-oxo-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylbenzamide
CID 10462598
2-(3,5-dimethyl-1-propylpyrazol-4-yl)-6-fluorobenzoic acid
CID 114560393
N-[2-(3-methylphenyl)phenyl]sulfonyl-3-[phenyl-(1-phenylethylamino)methyl]benzamide
CID 139791661
3-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-cyclopropyl-2-ethyl-1,5-dihydropyrazole-4-carboxamide
CID 67761751

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(benzoylsulfamoyl)phenyl]-2-ethylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[4-[2-(benzoylsulfamoyl)phenyl]-2-ethylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid (CID 67664209) is 5-[4-[2-(benzoylsulfamoyl)phenyl]-2-ethylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-[2-(benzoylsulfamoyl)phenyl]-2-ethylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[4-[2-(benzoylsulfamoyl)phenyl]-2-ethylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid is CCCn1nc(C)c(C(=O)O)c1-c1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1CC.
What is the InChIKey of 5-[4-[2-(benzoylsulfamoyl)phenyl]-2-ethylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid?
The InChIKey is CBUNNYKWHYUZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5S/c1-4-17-32-27(26(29(34)35)19(3)30-32)24-16-15-22(18-20(24)5-2)23-13-9-10-14-25(23)38(36,37)31-28(33)21-11-7-6-8-12-21/h6-16,18H,4-5,17H2,1-3H3,(H,31,33)(H,34,35).
What are the key properties of 5-[4-[2-(benzoylsulfamoyl)phenyl]-2-ethylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid?
5-[4-[2-(benzoylsulfamoyl)phenyl]-2-ethylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid has a molecular weight of 531.63 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(benzoylsulfamoyl)phenyl]-2-ethylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 67664209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).