2-[3,5-dimethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]acetic acid

C11H14F3N3O3 — CID 61492616

IUPAC2-[3,5-dimethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(CC(=O)NCC(F)(F)F)c(C)c1CC(=O)O
InChIInChI=1S/C11H14F3N3O3/c1-6-8(3-10(19)20)7(2)17(16-6)4-9(18)15-5-11(12,13)14/h3-5H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyRMMAYLQNIAZPOD-UHFFFAOYSA-N
MW293.25 g/mol
LogP0.81
Rot. Bonds5

About 2-[3,5-dimethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]acetic acid

2-[3,5-dimethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]acetic acid (PubChem CID 61492616) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]acetic acid
PubChem CID61492616
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Name2-[3,5-dimethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(CC(=O)NCC(F)(F)F)c(C)c1CC(=O)O
InChIInChI=1S/C11H14F3N3O3/c1-6-8(3-10(19)20)7(2)17(16-6)4-9(18)15-5-11(12,13)14/h3-5H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyRMMAYLQNIAZPOD-UHFFFAOYSA-N
XLogP0.81
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]acetic acid (CID 61492616) is 2-[3,5-dimethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]acetic acid is Cc1nn(CC(=O)NCC(F)(F)F)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]acetic acid?
The InChIKey is RMMAYLQNIAZPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c1-6-8(3-10(19)20)7(2)17(16-6)4-9(18)15-5-11(12,13)14/h3-5H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 2-[3,5-dimethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]acetic acid has a molecular weight of 293.25 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 61492616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).