ethyl 2-[4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate

C19H24F3N3O2 — CID 68615049

IUPACethyl 2-[4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate
SMILESCCNCc1cc(C(F)(F)F)ccc1-c1c(C)nn(CC(=O)OCC)c1C
InChIInChI=1S/C19H24F3N3O2/c1-5-23-10-14-9-15(19(20,21)22)7-8-16(14)18-12(3)24-25(13(18)4)11-17(26)27-6-2/h7-9,23H,5-6,10-11H2,1-4H3
InChIKeyIVHKGSWRRZMSQV-UHFFFAOYSA-N
MW383.41 g/mol
LogP3.86
Rot. Bonds7

About ethyl 2-[4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate

ethyl 2-[4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate (PubChem CID 68615049) has the molecular formula C19H24F3N3O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is ethyl 2-[4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate
PubChem CID68615049
Molecular FormulaC19H24F3N3O2
Molecular Weight383.41 g/mol
Exact Mass383.18
IUPAC Nameethyl 2-[4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate
SMILESCCNCc1cc(C(F)(F)F)ccc1-c1c(C)nn(CC(=O)OCC)c1C
InChIInChI=1S/C19H24F3N3O2/c1-5-23-10-14-9-15(19(20,21)22)7-8-16(14)18-12(3)24-25(13(18)4)11-17(26)27-6-2/h7-9,23H,5-6,10-11H2,1-4H3
InChIKeyIVHKGSWRRZMSQV-UHFFFAOYSA-N
XLogP3.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate (CID 68615049) is ethyl 2-[4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate is CCNCc1cc(C(F)(F)F)ccc1-c1c(C)nn(CC(=O)OCC)c1C.
What is the InChIKey of ethyl 2-[4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate?
The InChIKey is IVHKGSWRRZMSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O2/c1-5-23-10-14-9-15(19(20,21)22)7-8-16(14)18-12(3)24-25(13(18)4)11-17(26)27-6-2/h7-9,23H,5-6,10-11H2,1-4H3.
What are the key properties of ethyl 2-[4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate?
ethyl 2-[4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate has a molecular weight of 383.41 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate is sourced from PubChem (CID 68615049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).