2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide

C12H11BrF3N3OS — CID 1101555

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)NCc1cccs1
InChIInChI=1S/C12H11BrF3N3OS/c1-7-10(13)11(12(14,15)16)18-19(7)6-9(20)17-5-8-3-2-4-21-8/h2-4H,5-6H2,1H3,(H,17,20)
InChIKeyXPCSRPYBDBWZFY-UHFFFAOYSA-N
MW382.21 g/mol
LogP3.35
Rot. Bonds4

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 1101555) has the molecular formula C12H11BrF3N3OS and a molecular weight of 382.21 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID1101555
Molecular FormulaC12H11BrF3N3OS
Molecular Weight382.21 g/mol
Exact Mass380.98
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)NCc1cccs1
InChIInChI=1S/C12H11BrF3N3OS/c1-7-10(13)11(12(14,15)16)18-19(7)6-9(20)17-5-8-3-2-4-21-8/h2-4H,5-6H2,1H3,(H,17,20)
InChIKeyXPCSRPYBDBWZFY-UHFFFAOYSA-N
XLogP3.35
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 1101555) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)NCc1cccs1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is XPCSRPYBDBWZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N3OS/c1-7-10(13)11(12(14,15)16)18-19(7)6-9(20)17-5-8-3-2-4-21-8/h2-4H,5-6H2,1H3,(H,17,20).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 382.21 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 1101555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).