3-[3,5-dimethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-methylpropanoic acid

C12H15N3O2S — CID 82878908

IUPAC3-[3,5-dimethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-methylpropanoic acid
SMILESCc1nn(-c2nccs2)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C12H15N3O2S/c1-7(11(16)17)6-10-8(2)14-15(9(10)3)12-13-4-5-18-12/h4-5,7H,6H2,1-3H3,(H,16,17)
InChIKeyZJBWWBXSARAWJZ-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.21
Rot. Bonds4

About 3-[3,5-dimethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-methylpropanoic acid

3-[3,5-dimethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-methylpropanoic acid (PubChem CID 82878908) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-methylpropanoic acid
PubChem CID82878908
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name3-[3,5-dimethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-methylpropanoic acid
SMILESCc1nn(-c2nccs2)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C12H15N3O2S/c1-7(11(16)17)6-10-8(2)14-15(9(10)3)12-13-4-5-18-12/h4-5,7H,6H2,1-3H3,(H,16,17)
InChIKeyZJBWWBXSARAWJZ-UHFFFAOYSA-N
XLogP2.21
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[3,5-dimethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-methylpropanoic acid (CID 82878908) is 3-[3,5-dimethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-methylpropanoic acid is Cc1nn(-c2nccs2)c(C)c1CC(C)C(=O)O.
What is the InChIKey of 3-[3,5-dimethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-methylpropanoic acid?
The InChIKey is ZJBWWBXSARAWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-7(11(16)17)6-10-8(2)14-15(9(10)3)12-13-4-5-18-12/h4-5,7H,6H2,1-3H3,(H,16,17).
What are the key properties of 3-[3,5-dimethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-methylpropanoic acid?
3-[3,5-dimethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-methylpropanoic acid has a molecular weight of 265.34 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 82878908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).