2-(4-bromo-3-tert-butylpyrazol-1-yl)-1,3-thiazole

C10H12BrN3S — CID 118016452

IUPAC2-(4-bromo-3-tert-butylpyrazol-1-yl)-1,3-thiazole
SMILESCC(C)(C)c1nn(-c2nccs2)cc1Br
InChIInChI=1S/C10H12BrN3S/c1-10(2,3)8-7(11)6-14(13-8)9-12-4-5-15-9/h4-6H,1-3H3
InChIKeyORQHBVNGEFKJCS-UHFFFAOYSA-N
MW286.20 g/mol
LogP3.39
Rot. Bonds1

About 2-(4-bromo-3-tert-butylpyrazol-1-yl)-1,3-thiazole

2-(4-bromo-3-tert-butylpyrazol-1-yl)-1,3-thiazole (PubChem CID 118016452) has the molecular formula C10H12BrN3S and a molecular weight of 286.20 g/mol. Its IUPAC name is 2-(4-bromo-3-tert-butylpyrazol-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(4-bromo-3-tert-butylpyrazol-1-yl)-1,3-thiazole
PubChem CID118016452
Molecular FormulaC10H12BrN3S
Molecular Weight286.20 g/mol
Exact Mass284.99
IUPAC Name2-(4-bromo-3-tert-butylpyrazol-1-yl)-1,3-thiazole
SMILESCC(C)(C)c1nn(-c2nccs2)cc1Br
InChIInChI=1S/C10H12BrN3S/c1-10(2,3)8-7(11)6-14(13-8)9-12-4-5-15-9/h4-6H,1-3H3
InChIKeyORQHBVNGEFKJCS-UHFFFAOYSA-N
XLogP3.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-tert-butylpyrazol-1-yl)-1,3-thiazole?
The IUPAC name of 2-(4-bromo-3-tert-butylpyrazol-1-yl)-1,3-thiazole (CID 118016452) is 2-(4-bromo-3-tert-butylpyrazol-1-yl)-1,3-thiazole.
What is the SMILES notation for 2-(4-bromo-3-tert-butylpyrazol-1-yl)-1,3-thiazole?
The canonical SMILES for 2-(4-bromo-3-tert-butylpyrazol-1-yl)-1,3-thiazole is CC(C)(C)c1nn(-c2nccs2)cc1Br.
What is the InChIKey of 2-(4-bromo-3-tert-butylpyrazol-1-yl)-1,3-thiazole?
The InChIKey is ORQHBVNGEFKJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3S/c1-10(2,3)8-7(11)6-14(13-8)9-12-4-5-15-9/h4-6H,1-3H3.
What are the key properties of 2-(4-bromo-3-tert-butylpyrazol-1-yl)-1,3-thiazole?
2-(4-bromo-3-tert-butylpyrazol-1-yl)-1,3-thiazole has a molecular weight of 286.20 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-tert-butylpyrazol-1-yl)-1,3-thiazole is sourced from PubChem (CID 118016452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).