1-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxylic acid

C13H11N3O2S — CID 155912394

IUPAC1-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxylic acid
SMILESCc1nc2cc(-c3cnn(C)c3C(=O)O)ccc2s1
InChIInChI=1S/C13H11N3O2S/c1-7-15-10-5-8(3-4-11(10)19-7)9-6-14-16(2)12(9)13(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyURATWRWMXBJQOJ-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.70
Rot. Bonds2

About 1-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxylic acid

1-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxylic acid (PubChem CID 155912394) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 1-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxylic acid
PubChem CID155912394
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name1-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxylic acid
SMILESCc1nc2cc(-c3cnn(C)c3C(=O)O)ccc2s1
InChIInChI=1S/C13H11N3O2S/c1-7-15-10-5-8(3-4-11(10)19-7)9-6-14-16(2)12(9)13(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyURATWRWMXBJQOJ-UHFFFAOYSA-N
XLogP2.70
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxylic acid (CID 155912394) is 1-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxylic acid is Cc1nc2cc(-c3cnn(C)c3C(=O)O)ccc2s1.
What is the InChIKey of 1-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxylic acid?
The InChIKey is URATWRWMXBJQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-7-15-10-5-8(3-4-11(10)19-7)9-6-14-16(2)12(9)13(17)18/h3-6H,1-2H3,(H,17,18).
What are the key properties of 1-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxylic acid?
1-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxylic acid has a molecular weight of 273.32 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 155912394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).