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

C30H29N3O5S — CID 67662946

IUPAC5-[4-[2-(benzoylsulfamoyl)phenyl]-2-cyclopropylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid
SMILESCCCn1nc(C)c(C(=O)O)c1-c1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1C1CC1
InChIInChI=1S/C30H29N3O5S/c1-3-17-33-28(27(30(35)36)19(2)31-33)24-16-15-22(18-25(24)20-13-14-20)23-11-7-8-12-26(23)39(37,38)32-29(34)21-9-5-4-6-10-21/h4-12,15-16,18,20H,3,13-14,17H2,1-2H3,(H,32,34)(H,35,36)
InChIKeyQYHHKIVPCCLIGT-UHFFFAOYSA-N
MW543.65 g/mol
LogP5.63
Rot. Bonds9

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

5-[4-[2-(benzoylsulfamoyl)phenyl]-2-cyclopropylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid (PubChem CID 67662946) has the molecular formula C30H29N3O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is 5-[4-[2-(benzoylsulfamoyl)phenyl]-2-cyclopropylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-[2-(benzoylsulfamoyl)phenyl]-2-cyclopropylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid
PubChem CID67662946
Molecular FormulaC30H29N3O5S
Molecular Weight543.65 g/mol
Exact Mass543.18
IUPAC Name5-[4-[2-(benzoylsulfamoyl)phenyl]-2-cyclopropylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid
SMILESCCCn1nc(C)c(C(=O)O)c1-c1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1C1CC1
InChIInChI=1S/C30H29N3O5S/c1-3-17-33-28(27(30(35)36)19(2)31-33)24-16-15-22(18-25(24)20-13-14-20)23-11-7-8-12-26(23)39(37,38)32-29(34)21-9-5-4-6-10-21/h4-12,15-16,18,20H,3,13-14,17H2,1-2H3,(H,32,34)(H,35,36)
InChIKeyQYHHKIVPCCLIGT-UHFFFAOYSA-N
XLogP5.63
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 55.63
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]-2-cyclopropylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[4-[2-(benzoylsulfamoyl)phenyl]-2-cyclopropylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid (CID 67662946) is 5-[4-[2-(benzoylsulfamoyl)phenyl]-2-cyclopropylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-[2-(benzoylsulfamoyl)phenyl]-2-cyclopropylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[4-[2-(benzoylsulfamoyl)phenyl]-2-cyclopropylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid is CCCn1nc(C)c(C(=O)O)c1-c1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1C1CC1.
What is the InChIKey of 5-[4-[2-(benzoylsulfamoyl)phenyl]-2-cyclopropylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid?
The InChIKey is QYHHKIVPCCLIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5S/c1-3-17-33-28(27(30(35)36)19(2)31-33)24-16-15-22(18-25(24)20-13-14-20)23-11-7-8-12-26(23)39(37,38)32-29(34)21-9-5-4-6-10-21/h4-12,15-16,18,20H,3,13-14,17H2,1-2H3,(H,32,34)(H,35,36).
What are the key properties of 5-[4-[2-(benzoylsulfamoyl)phenyl]-2-cyclopropylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid?
5-[4-[2-(benzoylsulfamoyl)phenyl]-2-cyclopropylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid has a molecular weight of 543.65 g/mol, XLogP of 5.63, 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-cyclopropylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 67662946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).