5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylic acid

C29H29N3O5S — CID 10697537

IUPAC5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylic acid
SMILESCCCCn1nc(C)c(C(=O)O)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H29N3O5S/c1-3-4-18-32-25(27(29(34)35)20(2)30-32)19-21-14-16-22(17-15-21)24-12-8-9-13-26(24)38(36,37)31-28(33)23-10-6-5-7-11-23/h5-17H,3-4,18-19H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyQYWPHCXDXHLNHA-UHFFFAOYSA-N
MW531.63 g/mol
LogP5.07
Rot. Bonds10

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

5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylic acid (PubChem CID 10697537) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylic acid
PubChem CID10697537
Molecular FormulaC29H29N3O5S
Molecular Weight531.63 g/mol
Exact Mass531.18
IUPAC Name5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylic acid
SMILESCCCCn1nc(C)c(C(=O)O)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H29N3O5S/c1-3-4-18-32-25(27(29(34)35)20(2)30-32)19-21-14-16-22(17-15-21)24-12-8-9-13-26(24)38(36,37)31-28(33)23-10-6-5-7-11-23/h5-17H,3-4,18-19H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyQYWPHCXDXHLNHA-UHFFFAOYSA-N
XLogP5.07
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-Cyclopropyl-5-[[2'-(phenylcarbonylaminosulfonyl)-1,1'-biphenyl-4-yl]methyl]-1-propyl-1H-pyrazole-4-carboxamide
CID 10506677
3-Cyclopropyl-5-[[2'-(phenylcarbonylaminosulfonyl)-1,1'-biphenyl-4-yl]methyl]-1-propyl-1H-pyrazole-4-carboxylic acid
CID 10530556
1-Butyl-3-methyl-5-[[4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 10649817
1-Butyl-3-methyl-5-[[2'-(tert-butoxycarbonylaminosulfonyl)-1,1'-biphenyl-4-yl]methyl]-1H-pyrazole-4-carboxylic acid
CID 11800280
2-((3-(1-Benzyl-1H-pyrazol-4-yl)phenyl)sulfonamido)benzoic acid
CID 44607341
4-[5-(3,5-Di-tert-butylphenyl)-1-[4-(dimethylsulfamoyl)phenyl]pyrazol-3-yl]benzoic Acid
CID 89543344
2-[4-[(4-Carbamoyl-5-propan-2-yl-2-propylpyrazol-3-yl)methyl]phenyl]benzoic acid
CID 44367877
3-(Benzenesulfonyl)-4-[[1-(carboxymethyl)-5-methyl-3-phenylpyrazol-4-yl]methyl]benzoic acid
CID 76331881
3-Propan-2-yl-1-propyl-5-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 10529671
5-[[4-(2-Carboxyphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid
CID 10716309
5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
CID 164613202
1-[3-(benzenesulfonamido)phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
CID 164613405

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylic acid (CID 10697537) is 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylic acid is CCCCn1nc(C)c(C(=O)O)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1.
What is the InChIKey of 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylic acid?
The InChIKey is QYWPHCXDXHLNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5S/c1-3-4-18-32-25(27(29(34)35)20(2)30-32)19-21-14-16-22(17-15-21)24-12-8-9-13-26(24)38(36,37)31-28(33)23-10-6-5-7-11-23/h5-17H,3-4,18-19H2,1-2H3,(H,31,33)(H,34,35).
What are the key properties of 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylic acid?
5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylic acid has a molecular weight of 531.63 g/mol, XLogP of 5.07, 10 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]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 10697537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).