3-chlorosulfonyl-1-propan-2-ylpyrazole-5-carboxylic acid

C7H9ClN2O4S — CID 163625303

IUPAC3-chlorosulfonyl-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1nc(S(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C7H9ClN2O4S/c1-4(2)10-5(7(11)12)3-6(9-10)15(8,13)14/h3-4H,1-2H3,(H,11,12)
InChIKeyHRMQGHLDWTZHNT-UHFFFAOYSA-N
MW252.68 g/mol
LogP1.09
Rot. Bonds3

About 3-chlorosulfonyl-1-propan-2-ylpyrazole-5-carboxylic acid

3-chlorosulfonyl-1-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 163625303) has the molecular formula C7H9ClN2O4S and a molecular weight of 252.68 g/mol. Its IUPAC name is 3-chlorosulfonyl-1-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-chlorosulfonyl-1-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID163625303
Molecular FormulaC7H9ClN2O4S
Molecular Weight252.68 g/mol
Exact Mass252.00
IUPAC Name3-chlorosulfonyl-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1nc(S(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C7H9ClN2O4S/c1-4(2)10-5(7(11)12)3-6(9-10)15(8,13)14/h3-4H,1-2H3,(H,11,12)
InChIKeyHRMQGHLDWTZHNT-UHFFFAOYSA-N
XLogP1.09
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.68
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chlorosulfonyl-1-propan-2-ylpyrazole-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-chlorosulfonyl-1-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 3-chlorosulfonyl-1-propan-2-ylpyrazole-5-carboxylic acid (CID 163625303) is 3-chlorosulfonyl-1-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-chlorosulfonyl-1-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-chlorosulfonyl-1-propan-2-ylpyrazole-5-carboxylic acid is CC(C)n1nc(S(=O)(=O)Cl)cc1C(=O)O.
What is the InChIKey of 3-chlorosulfonyl-1-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is HRMQGHLDWTZHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O4S/c1-4(2)10-5(7(11)12)3-6(9-10)15(8,13)14/h3-4H,1-2H3,(H,11,12).
What are the key properties of 3-chlorosulfonyl-1-propan-2-ylpyrazole-5-carboxylic acid?
3-chlorosulfonyl-1-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 252.68 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfonyl-1-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 163625303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).