1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2,2,2-trifluoroethoxy)ethanone

C12H18F3N3O3 — CID 103214384

IUPAC1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCOc1cnn(CCN(C)C)c1C(=O)COCC(F)(F)F
InChIInChI=1S/C12H18F3N3O3/c1-17(2)4-5-18-11(10(20-3)6-16-18)9(19)7-21-8-12(13,14)15/h6H,4-5,7-8H2,1-3H3
InChIKeyHSFSGTGCYXFNML-UHFFFAOYSA-N
MW309.29 g/mol
LogP1.21
Rot. Bonds8

About 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2,2,2-trifluoroethoxy)ethanone

1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 103214384) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID103214384
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC Name1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCOc1cnn(CCN(C)C)c1C(=O)COCC(F)(F)F
InChIInChI=1S/C12H18F3N3O3/c1-17(2)4-5-18-11(10(20-3)6-16-18)9(19)7-21-8-12(13,14)15/h6H,4-5,7-8H2,1-3H3
InChIKeyHSFSGTGCYXFNML-UHFFFAOYSA-N
XLogP1.21
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 103214384) is 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2,2,2-trifluoroethoxy)ethanone is COc1cnn(CCN(C)C)c1C(=O)COCC(F)(F)F.
What is the InChIKey of 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is HSFSGTGCYXFNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3/c1-17(2)4-5-18-11(10(20-3)6-16-18)9(19)7-21-8-12(13,14)15/h6H,4-5,7-8H2,1-3H3.
What are the key properties of 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 309.29 g/mol, XLogP of 1.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 103214384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).