4-[[4-[2-(benzenesulfonylcarbamoyl)phenyl]phenyl]methyl]-3-butyl-1-(2-chlorophenyl)pyrazole-5-carboxylic acid

C34H30ClN3O5S — CID 67868899

IUPAC4-[[4-[2-(benzenesulfonylcarbamoyl)phenyl]phenyl]methyl]-3-butyl-1-(2-chlorophenyl)pyrazole-5-carboxylic acid
SMILESCCCCc1nn(-c2ccccc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2C(=O)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C34H30ClN3O5S/c1-2-3-16-30-28(32(34(40)41)38(36-30)31-17-10-9-15-29(31)35)22-23-18-20-24(21-19-23)26-13-7-8-14-27(26)33(39)37-44(42,43)25-11-5-4-6-12-25/h4-15,17-21H,2-3,16,22H2,1H3,(H,37,39)(H,40,41)
InChIKeyZGTUXQLDSJCUNR-UHFFFAOYSA-N
MW628.15 g/mol
LogP6.94
Rot. Bonds11

About 4-[[4-[2-(benzenesulfonylcarbamoyl)phenyl]phenyl]methyl]-3-butyl-1-(2-chlorophenyl)pyrazole-5-carboxylic acid

4-[[4-[2-(benzenesulfonylcarbamoyl)phenyl]phenyl]methyl]-3-butyl-1-(2-chlorophenyl)pyrazole-5-carboxylic acid (PubChem CID 67868899) has the molecular formula C34H30ClN3O5S and a molecular weight of 628.15 g/mol. Its IUPAC name is 4-[[4-[2-(benzenesulfonylcarbamoyl)phenyl]phenyl]methyl]-3-butyl-1-(2-chlorophenyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[2-(benzenesulfonylcarbamoyl)phenyl]phenyl]methyl]-3-butyl-1-(2-chlorophenyl)pyrazole-5-carboxylic acid
PubChem CID67868899
Molecular FormulaC34H30ClN3O5S
Molecular Weight628.15 g/mol
Exact Mass627.16
IUPAC Name4-[[4-[2-(benzenesulfonylcarbamoyl)phenyl]phenyl]methyl]-3-butyl-1-(2-chlorophenyl)pyrazole-5-carboxylic acid
SMILESCCCCc1nn(-c2ccccc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2C(=O)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C34H30ClN3O5S/c1-2-3-16-30-28(32(34(40)41)38(36-30)31-17-10-9-15-29(31)35)22-23-18-20-24(21-19-23)26-13-7-8-14-27(26)33(39)37-44(42,43)25-11-5-4-6-12-25/h4-15,17-21H,2-3,16,22H2,1H3,(H,37,39)(H,40,41)
InChIKeyZGTUXQLDSJCUNR-UHFFFAOYSA-N
XLogP6.94
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.15
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-butyl-1-(2-chlorophenyl)-4-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 135955636
1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 67921146
N-[2-[4-[[3-butyl-1-(2-chlorophenyl)-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide
CID 67921124
ethyl 3-butyl-1-(2,3-dichlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
CID 14971676
2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid
CID 67939623
ethyl 3-butyl-1-(2-methylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
CID 14971680
N-[5-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]-2-phenylphenyl]sulfonylbenzamide
CID 67869444
N-[1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazol-5-yl]-1,1,1-trifluoromethanesulfonamide
CID 67921200
N-(benzenesulfonyl)-2-[4-[[2-butyl-5-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzamide
CID 67733327
N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide
CID 19783225
2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10449557
N-[2-[4-[[3-butyl-1-[5-(butylsulfamoyl)-2-(trifluoromethyl)phenyl]-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide
CID 19783168

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(benzenesulfonylcarbamoyl)phenyl]phenyl]methyl]-3-butyl-1-(2-chlorophenyl)pyrazole-5-carboxylic acid?
The IUPAC name of 4-[[4-[2-(benzenesulfonylcarbamoyl)phenyl]phenyl]methyl]-3-butyl-1-(2-chlorophenyl)pyrazole-5-carboxylic acid (CID 67868899) is 4-[[4-[2-(benzenesulfonylcarbamoyl)phenyl]phenyl]methyl]-3-butyl-1-(2-chlorophenyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[4-[2-(benzenesulfonylcarbamoyl)phenyl]phenyl]methyl]-3-butyl-1-(2-chlorophenyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[4-[2-(benzenesulfonylcarbamoyl)phenyl]phenyl]methyl]-3-butyl-1-(2-chlorophenyl)pyrazole-5-carboxylic acid is CCCCc1nn(-c2ccccc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2C(=O)NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[4-[2-(benzenesulfonylcarbamoyl)phenyl]phenyl]methyl]-3-butyl-1-(2-chlorophenyl)pyrazole-5-carboxylic acid?
The InChIKey is ZGTUXQLDSJCUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN3O5S/c1-2-3-16-30-28(32(34(40)41)38(36-30)31-17-10-9-15-29(31)35)22-23-18-20-24(21-19-23)26-13-7-8-14-27(26)33(39)37-44(42,43)25-11-5-4-6-12-25/h4-15,17-21H,2-3,16,22H2,1H3,(H,37,39)(H,40,41).
What are the key properties of 4-[[4-[2-(benzenesulfonylcarbamoyl)phenyl]phenyl]methyl]-3-butyl-1-(2-chlorophenyl)pyrazole-5-carboxylic acid?
4-[[4-[2-(benzenesulfonylcarbamoyl)phenyl]phenyl]methyl]-3-butyl-1-(2-chlorophenyl)pyrazole-5-carboxylic acid has a molecular weight of 628.15 g/mol, XLogP of 6.94, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(benzenesulfonylcarbamoyl)phenyl]phenyl]methyl]-3-butyl-1-(2-chlorophenyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 67868899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).