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

C9H11F3N2O2 — CID 63935788

IUPAC2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)O
InChIInChI=1S/C9H11F3N2O2/c1-5-7(3-8(15)16)6(2)14(13-5)4-9(10,11)12/h3-4H2,1-2H3,(H,15,16)
InChIKeyUCFGWZYLWDZPDR-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.69
Rot. Bonds3

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

2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetic acid (PubChem CID 63935788) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetic acid
PubChem CID63935788
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)O
InChIInChI=1S/C9H11F3N2O2/c1-5-7(3-8(15)16)6(2)14(13-5)4-9(10,11)12/h3-4H2,1-2H3,(H,15,16)
InChIKeyUCFGWZYLWDZPDR-UHFFFAOYSA-N
XLogP1.69
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetic acid (CID 63935788) is 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetic acid is Cc1nn(CC(F)(F)F)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetic acid?
The InChIKey is UCFGWZYLWDZPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-5-7(3-8(15)16)6(2)14(13-5)4-9(10,11)12/h3-4H2,1-2H3,(H,15,16).
What are the key properties of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetic acid has a molecular weight of 236.19 g/mol, XLogP of 1.69, 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]acetic acid is sourced from PubChem (CID 63935788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).