2-methyl-2-[4-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid

C9H11F3N2O3 — CID 132990752

IUPAC2-methyl-2-[4-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(OCC(F)(F)F)cn1
InChIInChI=1S/C9H11F3N2O3/c1-8(2,7(15)16)14-4-6(3-13-14)17-5-9(10,11)12/h3-4H,5H2,1-2H3,(H,15,16)
InChIKeyJWXIWTOEBFFAGW-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.64
Rot. Bonds4

About 2-methyl-2-[4-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid

2-methyl-2-[4-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid (PubChem CID 132990752) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 2-methyl-2-[4-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid
PubChem CID132990752
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name2-methyl-2-[4-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(OCC(F)(F)F)cn1
InChIInChI=1S/C9H11F3N2O3/c1-8(2,7(15)16)14-4-6(3-13-14)17-5-9(10,11)12/h3-4H,5H2,1-2H3,(H,15,16)
InChIKeyJWXIWTOEBFFAGW-UHFFFAOYSA-N
XLogP1.64
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[4-(2-methylpropoxy)pyrazol-1-yl]propanoic acid
CID 132990749
2-(4-methoxypyrazol-1-yl)-2-methylpropanoic acid
CID 132990753
2-methyl-2-[4-[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]pyrazol-1-yl]propanoic acid
CID 120697645
1-tert-butyl-4-ethoxypyrazole;ethane
CID 162757233
ethyl 2-[4-(6-aminohexoxy)pyrazol-1-yl]-2-methylpropanoate
CID 163321358
2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid
CID 131750013
(1-tert-butylpyrazol-4-yl) N,N-dimethylcarbamate
CID 13206777
ethyl 2-[4-(5-aminopentoxy)pyrazol-1-yl]-2-methylpropanoate;hydrochloride
CID 163321355
2-methyl-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid
CID 119187579
5-bromo-2-[4-(2,2,2-trifluoroethoxy)pyrazol-1-yl]pyridine
CID 166174831
2-methyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 119053475
1-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxypropan-2-one
CID 117230412

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid (CID 132990752) is 2-methyl-2-[4-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid is CC(C)(C(=O)O)n1cc(OCC(F)(F)F)cn1.
What is the InChIKey of 2-methyl-2-[4-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid?
The InChIKey is JWXIWTOEBFFAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-8(2,7(15)16)14-4-6(3-13-14)17-5-9(10,11)12/h3-4H,5H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-2-[4-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid has a molecular weight of 252.19 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 132990752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).