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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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).