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

C9H11F3N2O2 — CID 162567408

IUPAC2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
SMILESCc1c(C(F)(F)F)nn(C(C)C(=O)O)c1C
InChIInChI=1S/C9H11F3N2O2/c1-4-5(2)14(6(3)8(15)16)13-7(4)9(10,11)12/h6H,1-3H3,(H,15,16)
InChIKeyVEDYIFDEDRODBY-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.16
Rot. Bonds2

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

2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid (PubChem CID 162567408) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
PubChem CID162567408
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
SMILESCc1c(C(F)(F)F)nn(C(C)C(=O)O)c1C
InChIInChI=1S/C9H11F3N2O2/c1-4-5(2)14(6(3)8(15)16)13-7(4)9(10,11)12/h6H,1-3H3,(H,15,16)
InChIKeyVEDYIFDEDRODBY-UHFFFAOYSA-N
XLogP2.16
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid (CID 162567408) is 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid is Cc1c(C(F)(F)F)nn(C(C)C(=O)O)c1C.
What is the InChIKey of 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The InChIKey is VEDYIFDEDRODBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-4-5(2)14(6(3)8(15)16)13-7(4)9(10,11)12/h6H,1-3H3,(H,15,16).
What are the key properties of 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid has a molecular weight of 236.19 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 162567408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).