2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]acetic acid

C8H11FN2O2 — CID 89032413

IUPAC2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]acetic acid
SMILESCc1c(CF)nn(CC(=O)O)c1C
InChIInChI=1S/C8H11FN2O2/c1-5-6(2)11(4-8(12)13)10-7(5)3-9/h3-4H2,1-2H3,(H,12,13)
InChIKeyQCIHRAWFAIJLSO-UHFFFAOYSA-N
MW186.19 g/mol
LogP1.05
Rot. Bonds3

About 2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]acetic acid

2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]acetic acid (PubChem CID 89032413) has the molecular formula C8H11FN2O2 and a molecular weight of 186.19 g/mol. Its IUPAC name is 2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]acetic acid
PubChem CID89032413
Molecular FormulaC8H11FN2O2
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Name2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]acetic acid
SMILESCc1c(CF)nn(CC(=O)O)c1C
InChIInChI=1S/C8H11FN2O2/c1-5-6(2)11(4-8(12)13)10-7(5)3-9/h3-4H2,1-2H3,(H,12,13)
InChIKeyQCIHRAWFAIJLSO-UHFFFAOYSA-N
XLogP1.05
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]acetic acid (CID 89032413) is 2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]acetic acid is Cc1c(CF)nn(CC(=O)O)c1C.
What is the InChIKey of 2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]acetic acid?
The InChIKey is QCIHRAWFAIJLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O2/c1-5-6(2)11(4-8(12)13)10-7(5)3-9/h3-4H2,1-2H3,(H,12,13).
What are the key properties of 2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]acetic acid?
2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]acetic acid has a molecular weight of 186.19 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(fluoromethyl)-4,5-dimethylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 89032413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).