2-(3-methyl-1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxylic acid

C11H13N3O2S — CID 167807366

IUPAC2-(3-methyl-1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxylic acid
SMILESCc1nn(C(C)C)cc1-c1nc(C(=O)O)cs1
InChIInChI=1S/C11H13N3O2S/c1-6(2)14-4-8(7(3)13-14)10-12-9(5-17-10)11(15)16/h4-6H,1-3H3,(H,15,16)
InChIKeyZUAOIAYVFYTHJA-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.59
Rot. Bonds3

About 2-(3-methyl-1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxylic acid

2-(3-methyl-1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 167807366) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-(3-methyl-1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-methyl-1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID167807366
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name2-(3-methyl-1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxylic acid
SMILESCc1nn(C(C)C)cc1-c1nc(C(=O)O)cs1
InChIInChI=1S/C11H13N3O2S/c1-6(2)14-4-8(7(3)13-14)10-12-9(5-17-10)11(15)16/h4-6H,1-3H3,(H,15,16)
InChIKeyZUAOIAYVFYTHJA-UHFFFAOYSA-N
XLogP2.59
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3-methyl-1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxylic acid (CID 167807366) is 2-(3-methyl-1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-methyl-1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3-methyl-1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxylic acid is Cc1nn(C(C)C)cc1-c1nc(C(=O)O)cs1.
What is the InChIKey of 2-(3-methyl-1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZUAOIAYVFYTHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-6(2)14-4-8(7(3)13-14)10-12-9(5-17-10)11(15)16/h4-6H,1-3H3,(H,15,16).
What are the key properties of 2-(3-methyl-1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxylic acid?
2-(3-methyl-1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167807366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).