4-[[1-(3-methylbutyl)pyrazol-3-yl]sulfamoyl]-1H-pyrrole-2-carboxylic acid

C13H18N4O4S — CID 124602230

IUPAC4-[[1-(3-methylbutyl)pyrazol-3-yl]sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)CCn1ccc(NS(=O)(=O)c2c[nH]c(C(=O)O)c2)n1
InChIInChI=1S/C13H18N4O4S/c1-9(2)3-5-17-6-4-12(15-17)16-22(20,21)10-7-11(13(18)19)14-8-10/h4,6-9,14H,3,5H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyJCLSQODMJJSHIQ-UHFFFAOYSA-N
MW326.38 g/mol
LogP1.76
Rot. Bonds7

About 4-[[1-(3-methylbutyl)pyrazol-3-yl]sulfamoyl]-1H-pyrrole-2-carboxylic acid

4-[[1-(3-methylbutyl)pyrazol-3-yl]sulfamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 124602230) has the molecular formula C13H18N4O4S and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-[[1-(3-methylbutyl)pyrazol-3-yl]sulfamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(3-methylbutyl)pyrazol-3-yl]sulfamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID124602230
Molecular FormulaC13H18N4O4S
Molecular Weight326.38 g/mol
Exact Mass326.10
IUPAC Name4-[[1-(3-methylbutyl)pyrazol-3-yl]sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)CCn1ccc(NS(=O)(=O)c2c[nH]c(C(=O)O)c2)n1
InChIInChI=1S/C13H18N4O4S/c1-9(2)3-5-17-6-4-12(15-17)16-22(20,21)10-7-11(13(18)19)14-8-10/h4,6-9,14H,3,5H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyJCLSQODMJJSHIQ-UHFFFAOYSA-N
XLogP1.76
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-methylbutyl)pyrazol-3-yl]sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[[1-(3-methylbutyl)pyrazol-3-yl]sulfamoyl]-1H-pyrrole-2-carboxylic acid (CID 124602230) is 4-[[1-(3-methylbutyl)pyrazol-3-yl]sulfamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[[1-(3-methylbutyl)pyrazol-3-yl]sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[[1-(3-methylbutyl)pyrazol-3-yl]sulfamoyl]-1H-pyrrole-2-carboxylic acid is CC(C)CCn1ccc(NS(=O)(=O)c2c[nH]c(C(=O)O)c2)n1.
What is the InChIKey of 4-[[1-(3-methylbutyl)pyrazol-3-yl]sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is JCLSQODMJJSHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4S/c1-9(2)3-5-17-6-4-12(15-17)16-22(20,21)10-7-11(13(18)19)14-8-10/h4,6-9,14H,3,5H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 4-[[1-(3-methylbutyl)pyrazol-3-yl]sulfamoyl]-1H-pyrrole-2-carboxylic acid?
4-[[1-(3-methylbutyl)pyrazol-3-yl]sulfamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 326.38 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-methylbutyl)pyrazol-3-yl]sulfamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 124602230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).