1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid

C13H9ClN4O2S — CID 65473744

IUPAC1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2c(Cl)ccc3nsnc23)c2c1CCC2
InChIInChI=1S/C13H9ClN4O2S/c14-7-4-5-8-11(17-21-16-8)12(7)18-9-3-1-2-6(9)10(15-18)13(19)20/h4-5H,1-3H2,(H,19,20)
InChIKeyOCADABFVEPURKL-UHFFFAOYSA-N
MW320.76 g/mol
LogP2.72
Rot. Bonds2

About 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid

1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid (PubChem CID 65473744) has the molecular formula C13H9ClN4O2S and a molecular weight of 320.76 g/mol. Its IUPAC name is 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
PubChem CID65473744
Molecular FormulaC13H9ClN4O2S
Molecular Weight320.76 g/mol
Exact Mass320.01
IUPAC Name1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2c(Cl)ccc3nsnc23)c2c1CCC2
InChIInChI=1S/C13H9ClN4O2S/c14-7-4-5-8-11(17-21-16-8)12(7)18-9-3-1-2-6(9)10(15-18)13(19)20/h4-5H,1-3H2,(H,19,20)
InChIKeyOCADABFVEPURKL-UHFFFAOYSA-N
XLogP2.72
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid (CID 65473744) is 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2c(Cl)ccc3nsnc23)c2c1CCC2.
What is the InChIKey of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
The InChIKey is OCADABFVEPURKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2S/c14-7-4-5-8-11(17-21-16-8)12(7)18-9-3-1-2-6(9)10(15-18)13(19)20/h4-5H,1-3H2,(H,19,20).
What are the key properties of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid has a molecular weight of 320.76 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 65473744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).