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

C12H17BrF3N3O — CID 4769884

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)C(C)n1nc(C(F)(F)F)c(Br)c1C
InChIInChI=1S/C12H17BrF3N3O/c1-5-18(6-2)11(20)8(4)19-7(3)9(13)10(17-19)12(14,15)16/h8H,5-6H2,1-4H3
InChIKeyDAWVZIUXBNSHJY-UHFFFAOYSA-N
MW356.19 g/mol
LogP3.40
Rot. Bonds4

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide (PubChem CID 4769884) has the molecular formula C12H17BrF3N3O and a molecular weight of 356.19 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide
PubChem CID4769884
Molecular FormulaC12H17BrF3N3O
Molecular Weight356.19 g/mol
Exact Mass355.05
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)C(C)n1nc(C(F)(F)F)c(Br)c1C
InChIInChI=1S/C12H17BrF3N3O/c1-5-18(6-2)11(20)8(4)19-7(3)9(13)10(17-19)12(14,15)16/h8H,5-6H2,1-4H3
InChIKeyDAWVZIUXBNSHJY-UHFFFAOYSA-N
XLogP3.40
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide (CID 4769884) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide is CCN(CC)C(=O)C(C)n1nc(C(F)(F)F)c(Br)c1C.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide?
The InChIKey is DAWVZIUXBNSHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF3N3O/c1-5-18(6-2)11(20)8(4)19-7(3)9(13)10(17-19)12(14,15)16/h8H,5-6H2,1-4H3.
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide has a molecular weight of 356.19 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide is sourced from PubChem (CID 4769884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).