4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-propan-2-yl-1,3-thiazole

C12H16BrN3S — CID 55038946

IUPAC4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-propan-2-yl-1,3-thiazole
SMILESCc1nn(Cc2csc(C(C)C)n2)c(C)c1Br
InChIInChI=1S/C12H16BrN3S/c1-7(2)12-14-10(6-17-12)5-16-9(4)11(13)8(3)15-16/h6-7H,5H2,1-4H3
InChIKeyILEZWKSZYOVLTI-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.89
Rot. Bonds3

About 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-propan-2-yl-1,3-thiazole

4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-propan-2-yl-1,3-thiazole (PubChem CID 55038946) has the molecular formula C12H16BrN3S and a molecular weight of 314.25 g/mol. Its IUPAC name is 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-propan-2-yl-1,3-thiazole
PubChem CID55038946
Molecular FormulaC12H16BrN3S
Molecular Weight314.25 g/mol
Exact Mass313.02
IUPAC Name4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-propan-2-yl-1,3-thiazole
SMILESCc1nn(Cc2csc(C(C)C)n2)c(C)c1Br
InChIInChI=1S/C12H16BrN3S/c1-7(2)12-14-10(6-17-12)5-16-9(4)11(13)8(3)15-16/h6-7H,5H2,1-4H3
InChIKeyILEZWKSZYOVLTI-UHFFFAOYSA-N
XLogP3.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-propan-2-yl-1,3-thiazole?
The IUPAC name of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-propan-2-yl-1,3-thiazole (CID 55038946) is 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-propan-2-yl-1,3-thiazole?
The canonical SMILES for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-propan-2-yl-1,3-thiazole is Cc1nn(Cc2csc(C(C)C)n2)c(C)c1Br.
What is the InChIKey of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-propan-2-yl-1,3-thiazole?
The InChIKey is ILEZWKSZYOVLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S/c1-7(2)12-14-10(6-17-12)5-16-9(4)11(13)8(3)15-16/h6-7H,5H2,1-4H3.
What are the key properties of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-propan-2-yl-1,3-thiazole?
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-propan-2-yl-1,3-thiazole has a molecular weight of 314.25 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 55038946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).