1-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid

C9H10F3N3O3 — CID 50896622

IUPAC1-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCN(C)C(=O)Cn1nc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C9H10F3N3O3/c1-14(2)7(16)4-15-5(8(17)18)3-6(13-15)9(10,11)12/h3H,4H2,1-2H3,(H,17,18)
InChIKeyAQLXGWRXASLIQL-UHFFFAOYSA-N
MW265.19 g/mol
LogP0.69
Rot. Bonds3

About 1-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid

1-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 50896622) has the molecular formula C9H10F3N3O3 and a molecular weight of 265.19 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID50896622
Molecular FormulaC9H10F3N3O3
Molecular Weight265.19 g/mol
Exact Mass265.07
IUPAC Name1-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCN(C)C(=O)Cn1nc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C9H10F3N3O3/c1-14(2)7(16)4-15-5(8(17)18)3-6(13-15)9(10,11)12/h3H,4H2,1-2H3,(H,17,18)
InChIKeyAQLXGWRXASLIQL-UHFFFAOYSA-N
XLogP0.69
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 50896622) is 1-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid is CN(C)C(=O)Cn1nc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 1-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is AQLXGWRXASLIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3/c1-14(2)7(16)4-15-5(8(17)18)3-6(13-15)9(10,11)12/h3H,4H2,1-2H3,(H,17,18).
What are the key properties of 1-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
1-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 265.19 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 50896622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).