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

C12H17BrF3N3O — CID 4771620

IUPAC3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCn1nc(C(F)(F)F)c(Br)c1C
InChIInChI=1S/C12H17BrF3N3O/c1-4-18(5-2)9(20)6-7-19-8(3)10(13)11(17-19)12(14,15)16/h4-7H2,1-3H3
InChIKeyGAKMQSRLGWRGQQ-UHFFFAOYSA-N
MW356.19 g/mol
LogP3.23
Rot. Bonds5

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

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide (PubChem CID 4771620) has the molecular formula C12H17BrF3N3O and a molecular weight of 356.19 g/mol. Its IUPAC name is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide
PubChem CID4771620
Molecular FormulaC12H17BrF3N3O
Molecular Weight356.19 g/mol
Exact Mass355.05
IUPAC Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCn1nc(C(F)(F)F)c(Br)c1C
InChIInChI=1S/C12H17BrF3N3O/c1-4-18(5-2)9(20)6-7-19-8(3)10(13)11(17-19)12(14,15)16/h4-7H2,1-3H3
InChIKeyGAKMQSRLGWRGQQ-UHFFFAOYSA-N
XLogP3.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide?
The IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide (CID 4771620) is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide?
The canonical SMILES for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide is CCN(CC)C(=O)CCn1nc(C(F)(F)F)c(Br)c1C.
What is the InChIKey of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide?
The InChIKey is GAKMQSRLGWRGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF3N3O/c1-4-18(5-2)9(20)6-7-19-8(3)10(13)11(17-19)12(14,15)16/h4-7H2,1-3H3.
What are the key properties of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide?
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide has a molecular weight of 356.19 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide is sourced from PubChem (CID 4771620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).