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

C30H29N3O5S — CID 10530556

IUPAC5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-propylpyrazole-4-carboxylic acid
SMILESCCCn1nc(C2CC2)c(C(=O)O)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C30H29N3O5S/c1-2-18-33-25(27(30(35)36)28(31-33)22-16-17-22)19-20-12-14-21(15-13-20)24-10-6-7-11-26(24)39(37,38)32-29(34)23-8-4-3-5-9-23/h3-15,22H,2,16-19H2,1H3,(H,32,34)(H,35,36)
InChIKeyMUZXYJNGOZFKKI-UHFFFAOYSA-N
MW543.65 g/mol
LogP5.25
Rot. Bonds10

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

5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-propylpyrazole-4-carboxylic acid (PubChem CID 10530556) has the molecular formula C30H29N3O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-propylpyrazole-4-carboxylic acid
PubChem CID10530556
Molecular FormulaC30H29N3O5S
Molecular Weight543.65 g/mol
Exact Mass543.18
IUPAC Name5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-propylpyrazole-4-carboxylic acid
SMILESCCCn1nc(C2CC2)c(C(=O)O)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C30H29N3O5S/c1-2-18-33-25(27(30(35)36)28(31-33)22-16-17-22)19-20-12-14-21(15-13-20)24-10-6-7-11-26(24)39(37,38)32-29(34)23-8-4-3-5-9-23/h3-15,22H,2,16-19H2,1H3,(H,32,34)(H,35,36)
InChIKeyMUZXYJNGOZFKKI-UHFFFAOYSA-N
XLogP5.25
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 55.25
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]-3-cyclopropyl-1-propylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-propylpyrazole-4-carboxylic acid (CID 10530556) is 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-propylpyrazole-4-carboxylic acid is CCCn1nc(C2CC2)c(C(=O)O)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1.
What is the InChIKey of 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-propylpyrazole-4-carboxylic acid?
The InChIKey is MUZXYJNGOZFKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5S/c1-2-18-33-25(27(30(35)36)28(31-33)22-16-17-22)19-20-12-14-21(15-13-20)24-10-6-7-11-26(24)39(37,38)32-29(34)23-8-4-3-5-9-23/h3-15,22H,2,16-19H2,1H3,(H,32,34)(H,35,36).
What are the key properties of 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-propylpyrazole-4-carboxylic acid?
5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-propylpyrazole-4-carboxylic acid has a molecular weight of 543.65 g/mol, XLogP of 5.25, 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]-3-cyclopropyl-1-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 10530556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).