2-methyl-3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid

C9H11F3N2O2 — CID 83896950

IUPAC2-methyl-3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid
SMILESCC(Cc1ccnn1CC(F)(F)F)C(=O)O
InChIInChI=1S/C9H11F3N2O2/c1-6(8(15)16)4-7-2-3-13-14(7)5-9(10,11)12/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyRTYKTMDICQJRMB-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.71
Rot. Bonds4

About 2-methyl-3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid

2-methyl-3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid (PubChem CID 83896950) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 2-methyl-3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid
PubChem CID83896950
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name2-methyl-3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid
SMILESCC(Cc1ccnn1CC(F)(F)F)C(=O)O
InChIInChI=1S/C9H11F3N2O2/c1-6(8(15)16)4-7-2-3-13-14(7)5-9(10,11)12/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyRTYKTMDICQJRMB-UHFFFAOYSA-N
XLogP1.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid (CID 83896950) is 2-methyl-3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid is CC(Cc1ccnn1CC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid?
The InChIKey is RTYKTMDICQJRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-6(8(15)16)4-7-2-3-13-14(7)5-9(10,11)12/h2-3,6H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-methyl-3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid?
2-methyl-3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid has a molecular weight of 236.19 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 83896950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).