2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoic acid

C10H13F3N2O2 — CID 71758286

IUPAC2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)O
InChIInChI=1S/C10H13F3N2O2/c1-5(9(16)17)8-6(2)14-15(7(8)3)4-10(11,12)13/h5H,4H2,1-3H3,(H,16,17)
InChIKeySTCIXWLFZGDZGX-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.25
Rot. Bonds3

About 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoic acid

2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoic acid (PubChem CID 71758286) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoic acid
PubChem CID71758286
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)O
InChIInChI=1S/C10H13F3N2O2/c1-5(9(16)17)8-6(2)14-15(7(8)3)4-10(11,12)13/h5H,4H2,1-3H3,(H,16,17)
InChIKeySTCIXWLFZGDZGX-UHFFFAOYSA-N
XLogP2.25
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-dimethyl-1-(2-methylpropyl)-1H-pyrazol-4-yl]acetic acid
CID 7131172
2-(trimethyl-1H-pyrazol-4-yl)acetic acid
CID 16227249
2-(trimethyl-1H-pyrazol-4-yl)propanoic acid
CID 23005838
2-(3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl)acetic acid
CID 23005849
[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid
CID 16774284
2-[1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid
CID 47002204
2-(3,5-diethyl-1-methyl-1H-pyrazol-4-yl)acetic acid
CID 50987849
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]acetic acid
CID 63935788
2-(1-(ethoxymethyl)-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 65369258
2-(5-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl)acetic acid
CID 154828514
2-[3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]propanoic acid
CID 155937641
ethyl 2-(N-hydroxyimino)-2-(trimethyl-1H-pyrazol-4-yl)acetate
CID 7129392

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoic acid?
The IUPAC name of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoic acid (CID 71758286) is 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoic acid is Cc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoic acid?
The InChIKey is STCIXWLFZGDZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-5(9(16)17)8-6(2)14-15(7(8)3)4-10(11,12)13/h5H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoic acid?
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoic acid has a molecular weight of 250.22 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 71758286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).