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

C11H15ClF3N3O — CID 3455021

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C11H15ClF3N3O/c1-4-17(5-2)8(19)6-18-7(3)9(12)10(16-18)11(13,14)15/h4-6H2,1-3H3
InChIKeyZETRZVMKETZNOE-UHFFFAOYSA-N
MW297.71 g/mol
LogP2.73
Rot. Bonds4

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylacetamide (PubChem CID 3455021) has the molecular formula C11H15ClF3N3O and a molecular weight of 297.71 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylacetamide
PubChem CID3455021
Molecular FormulaC11H15ClF3N3O
Molecular Weight297.71 g/mol
Exact Mass297.09
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C11H15ClF3N3O/c1-4-17(5-2)8(19)6-18-7(3)9(12)10(16-18)11(13,14)15/h4-6H2,1-3H3
InChIKeyZETRZVMKETZNOE-UHFFFAOYSA-N
XLogP2.73
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylacetamide (CID 3455021) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cn1nc(C(F)(F)F)c(Cl)c1C.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylacetamide?
The InChIKey is ZETRZVMKETZNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF3N3O/c1-4-17(5-2)8(19)6-18-7(3)9(12)10(16-18)11(13,14)15/h4-6H2,1-3H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylacetamide?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylacetamide has a molecular weight of 297.71 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 3455021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).