2-[2,2,2-trifluoroethyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetic acid

C11H14F3N3O3 — CID 79260676

IUPAC2-[2,2,2-trifluoroethyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetic acid
SMILESCc1nn(C)c(C)c1C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H14F3N3O3/c1-6-9(7(2)16(3)15-6)10(20)17(4-8(18)19)5-11(12,13)14/h4-5H2,1-3H3,(H,18,19)
InChIKeyQHMHBYBIHIGAOC-UHFFFAOYSA-N
MW293.25 g/mol
LogP1.13
Rot. Bonds4

About 2-[2,2,2-trifluoroethyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetic acid

2-[2,2,2-trifluoroethyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetic acid (PubChem CID 79260676) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is 2-[2,2,2-trifluoroethyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2,2,2-trifluoroethyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetic acid
PubChem CID79260676
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Name2-[2,2,2-trifluoroethyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetic acid
SMILESCc1nn(C)c(C)c1C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H14F3N3O3/c1-6-9(7(2)16(3)15-6)10(20)17(4-8(18)19)5-11(12,13)14/h4-5H2,1-3H3,(H,18,19)
InChIKeyQHMHBYBIHIGAOC-UHFFFAOYSA-N
XLogP1.13
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid
CID 653648
ethyl 2-(1-cyclopentyl-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamido)acetate
CID 49675695
(4-Acetyl-3,5-dimethyl-1H-pyrazol-1-YL)acetic acid
CID 3162907
1-(2,2-difluoroethyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 19622826
ethyl 2-(4-formyl-3,5-dimethyl-1H-pyrazol-1-yl)acetate
CID 43647251
5-(Difluoromethyl)-1-ethyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 72127189
2,2,2-Trifluoro-1-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 55242143
Pyrrolidin-1-yl-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 23094799
[1,5-Dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-morpholin-4-ylmethanone
CID 49669444
(1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)(4-ethylpiperazin-1-yl)methanone
CID 49675607
(1-isopropyl-5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)(4-methylpiperazin-1-yl)methanone
CID 49675638
1-(4-(1-isopropyl-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl)piperazin-1-yl)ethanone
CID 49675652

Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-trifluoroethyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetic acid?
The IUPAC name of 2-[2,2,2-trifluoroethyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetic acid (CID 79260676) is 2-[2,2,2-trifluoroethyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[2,2,2-trifluoroethyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[2,2,2-trifluoroethyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetic acid is Cc1nn(C)c(C)c1C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[2,2,2-trifluoroethyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetic acid?
The InChIKey is QHMHBYBIHIGAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c1-6-9(7(2)16(3)15-6)10(20)17(4-8(18)19)5-11(12,13)14/h4-5H2,1-3H3,(H,18,19).
What are the key properties of 2-[2,2,2-trifluoroethyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetic acid?
2-[2,2,2-trifluoroethyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetic acid has a molecular weight of 293.25 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,2-trifluoroethyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetic acid is sourced from PubChem (CID 79260676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).