2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

C12H12BrF3N4OS — CID 4771535

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1csc(NC(=O)C(C)n2nc(C(F)(F)F)c(Br)c2C)n1
InChIInChI=1S/C12H12BrF3N4OS/c1-5-4-22-11(17-5)18-10(21)7(3)20-6(2)8(13)9(19-20)12(14,15)16/h4,7H,1-3H3,(H,17,18,21)
InChIKeyPWYGBTNJHWLNNR-UHFFFAOYSA-N
MW397.22 g/mol
LogP3.94
Rot. Bonds3

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 4771535) has the molecular formula C12H12BrF3N4OS and a molecular weight of 397.22 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
PubChem CID4771535
Molecular FormulaC12H12BrF3N4OS
Molecular Weight397.22 g/mol
Exact Mass395.99
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1csc(NC(=O)C(C)n2nc(C(F)(F)F)c(Br)c2C)n1
InChIInChI=1S/C12H12BrF3N4OS/c1-5-4-22-11(17-5)18-10(21)7(3)20-6(2)8(13)9(19-20)12(14,15)16/h4,7H,1-3H3,(H,17,18,21)
InChIKeyPWYGBTNJHWLNNR-UHFFFAOYSA-N
XLogP3.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (CID 4771535) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is Cc1csc(NC(=O)C(C)n2nc(C(F)(F)F)c(Br)c2C)n1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is PWYGBTNJHWLNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N4OS/c1-5-4-22-11(17-5)18-10(21)7(3)20-6(2)8(13)9(19-20)12(14,15)16/h4,7H,1-3H3,(H,17,18,21).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 397.22 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 4771535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).