3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid

C18H24N4O5S — CID 137499472

IUPAC3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(=O)O)n(C)n1
InChIInChI=1S/C18H24N4O5S/c1-10(2)12-7-6-8-13(11(3)4)16(12)19-18(25)21-28(26,27)15-9-14(17(23)24)22(5)20-15/h6-11H,1-5H3,(H,23,24)(H2,19,21,25)
InChIKeyCCCFSIJYGWGVFN-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.88
Rot. Bonds6

About 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid

3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 137499472) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID137499472
Molecular FormulaC18H24N4O5S
Molecular Weight408.48 g/mol
Exact Mass408.15
IUPAC Name3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(=O)O)n(C)n1
InChIInChI=1S/C18H24N4O5S/c1-10(2)12-7-6-8-13(11(3)4)16(12)19-18(25)21-28(26,27)15-9-14(17(23)24)22(5)20-15/h6-11H,1-5H3,(H,23,24)(H2,19,21,25)
InChIKeyCCCFSIJYGWGVFN-UHFFFAOYSA-N
XLogP2.88
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid (CID 137499472) is 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid is CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(=O)O)n(C)n1.
What is the InChIKey of 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is CCCFSIJYGWGVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-10(2)12-7-6-8-13(11(3)4)16(12)19-18(25)21-28(26,27)15-9-14(17(23)24)22(5)20-15/h6-11H,1-5H3,(H,23,24)(H2,19,21,25).
What are the key properties of 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 408.48 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 137499472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).