2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetic acid

C12H14BrN3O2S — CID 86721243

IUPAC2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(C)n1ncc(-c2nc(CC(=O)O)cs2)c1Br
InChIInChI=1S/C12H14BrN3O2S/c1-12(2,3)16-10(13)8(5-14-16)11-15-7(6-19-11)4-9(17)18/h5-6H,4H2,1-3H3,(H,17,18)
InChIKeyQUYJZJBMCGVRTC-UHFFFAOYSA-N
MW344.23 g/mol
LogP3.15
Rot. Bonds3

About 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetic acid

2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 86721243) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetic acid
PubChem CID86721243
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Name2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(C)n1ncc(-c2nc(CC(=O)O)cs2)c1Br
InChIInChI=1S/C12H14BrN3O2S/c1-12(2,3)16-10(13)8(5-14-16)11-15-7(6-19-11)4-9(17)18/h5-6H,4H2,1-3H3,(H,17,18)
InChIKeyQUYJZJBMCGVRTC-UHFFFAOYSA-N
XLogP3.15
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetic acid (CID 86721243) is 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetic acid is CC(C)(C)n1ncc(-c2nc(CC(=O)O)cs2)c1Br.
What is the InChIKey of 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is QUYJZJBMCGVRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-12(2,3)16-10(13)8(5-14-16)11-15-7(6-19-11)4-9(17)18/h5-6H,4H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 344.23 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-1-tert-butylpyrazol-4-yl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 86721243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).