1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrazole-3-carboxylic acid

C10H5ClN4O2S — CID 65473743

IUPAC1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2c(Cl)ccc3nsnc23)n1
InChIInChI=1S/C10H5ClN4O2S/c11-5-1-2-6-8(14-18-13-6)9(5)15-4-3-7(12-15)10(16)17/h1-4H,(H,16,17)
InChIKeyWMHPRUHFHUJLQH-UHFFFAOYSA-N
MW280.70 g/mol
LogP2.23
Rot. Bonds2

About 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrazole-3-carboxylic acid

1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrazole-3-carboxylic acid (PubChem CID 65473743) has the molecular formula C10H5ClN4O2S and a molecular weight of 280.70 g/mol. Its IUPAC name is 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrazole-3-carboxylic acid
PubChem CID65473743
Molecular FormulaC10H5ClN4O2S
Molecular Weight280.70 g/mol
Exact Mass279.98
IUPAC Name1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2c(Cl)ccc3nsnc23)n1
InChIInChI=1S/C10H5ClN4O2S/c11-5-1-2-6-8(14-18-13-6)9(5)15-4-3-7(12-15)10(16)17/h1-4H,(H,16,17)
InChIKeyWMHPRUHFHUJLQH-UHFFFAOYSA-N
XLogP2.23
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.70
LogP ≤ 52.23
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)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrazole-3-carboxylic acid (CID 65473743) is 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrazole-3-carboxylic acid is O=C(O)c1ccn(-c2c(Cl)ccc3nsnc23)n1.
What is the InChIKey of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrazole-3-carboxylic acid?
The InChIKey is WMHPRUHFHUJLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN4O2S/c11-5-1-2-6-8(14-18-13-6)9(5)15-4-3-7(12-15)10(16)17/h1-4H,(H,16,17).
What are the key properties of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrazole-3-carboxylic acid?
1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrazole-3-carboxylic acid has a molecular weight of 280.70 g/mol, XLogP of 2.23, 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)pyrazole-3-carboxylic acid is sourced from PubChem (CID 65473743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).