4-[(4-methylsulfonylpyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid

C9H9N3O4S2 — CID 165472172

IUPAC4-[(4-methylsulfonylpyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCS(=O)(=O)c1cnn(Cc2csc(C(=O)O)n2)c1
InChIInChI=1S/C9H9N3O4S2/c1-18(15,16)7-2-10-12(4-7)3-6-5-17-8(11-6)9(13)14/h2,4-5H,3H2,1H3,(H,13,14)
InChIKeyDUOMWQRHKXRNMI-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.49
Rot. Bonds4

About 4-[(4-methylsulfonylpyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid

4-[(4-methylsulfonylpyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 165472172) has the molecular formula C9H9N3O4S2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[(4-methylsulfonylpyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methylsulfonylpyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID165472172
Molecular FormulaC9H9N3O4S2
Molecular Weight287.32 g/mol
Exact Mass287.00
IUPAC Name4-[(4-methylsulfonylpyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCS(=O)(=O)c1cnn(Cc2csc(C(=O)O)n2)c1
InChIInChI=1S/C9H9N3O4S2/c1-18(15,16)7-2-10-12(4-7)3-6-5-17-8(11-6)9(13)14/h2,4-5H,3H2,1H3,(H,13,14)
InChIKeyDUOMWQRHKXRNMI-UHFFFAOYSA-N
XLogP0.49
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfonylpyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(4-methylsulfonylpyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (CID 165472172) is 4-[(4-methylsulfonylpyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(4-methylsulfonylpyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(4-methylsulfonylpyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is CS(=O)(=O)c1cnn(Cc2csc(C(=O)O)n2)c1.
What is the InChIKey of 4-[(4-methylsulfonylpyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is DUOMWQRHKXRNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S2/c1-18(15,16)7-2-10-12(4-7)3-6-5-17-8(11-6)9(13)14/h2,4-5H,3H2,1H3,(H,13,14).
What are the key properties of 4-[(4-methylsulfonylpyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(4-methylsulfonylpyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfonylpyrazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 165472172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).