2-fluoro-2-(3,4,5-trimethylpyrazol-1-yl)acetic acid

C8H11FN2O2 — CID 81297478

IUPAC2-fluoro-2-(3,4,5-trimethylpyrazol-1-yl)acetic acid
SMILESCc1nn(C(F)C(=O)O)c(C)c1C
InChIInChI=1S/C8H11FN2O2/c1-4-5(2)10-11(6(4)3)7(9)8(12)13/h7H,1-3H3,(H,12,13)
InChIKeySQZHFTIRXKHQAB-UHFFFAOYSA-N
MW186.19 g/mol
LogP1.36
Rot. Bonds2

About 2-fluoro-2-(3,4,5-trimethylpyrazol-1-yl)acetic acid

2-fluoro-2-(3,4,5-trimethylpyrazol-1-yl)acetic acid (PubChem CID 81297478) has the molecular formula C8H11FN2O2 and a molecular weight of 186.19 g/mol. Its IUPAC name is 2-fluoro-2-(3,4,5-trimethylpyrazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(3,4,5-trimethylpyrazol-1-yl)acetic acid
PubChem CID81297478
Molecular FormulaC8H11FN2O2
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Name2-fluoro-2-(3,4,5-trimethylpyrazol-1-yl)acetic acid
SMILESCc1nn(C(F)C(=O)O)c(C)c1C
InChIInChI=1S/C8H11FN2O2/c1-4-5(2)10-11(6(4)3)7(9)8(12)13/h7H,1-3H3,(H,12,13)
InChIKeySQZHFTIRXKHQAB-UHFFFAOYSA-N
XLogP1.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(3,4,5-trimethylpyrazol-1-yl)acetic acid?
The IUPAC name of 2-fluoro-2-(3,4,5-trimethylpyrazol-1-yl)acetic acid (CID 81297478) is 2-fluoro-2-(3,4,5-trimethylpyrazol-1-yl)acetic acid.
What is the SMILES notation for 2-fluoro-2-(3,4,5-trimethylpyrazol-1-yl)acetic acid?
The canonical SMILES for 2-fluoro-2-(3,4,5-trimethylpyrazol-1-yl)acetic acid is Cc1nn(C(F)C(=O)O)c(C)c1C.
What is the InChIKey of 2-fluoro-2-(3,4,5-trimethylpyrazol-1-yl)acetic acid?
The InChIKey is SQZHFTIRXKHQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O2/c1-4-5(2)10-11(6(4)3)7(9)8(12)13/h7H,1-3H3,(H,12,13).
What are the key properties of 2-fluoro-2-(3,4,5-trimethylpyrazol-1-yl)acetic acid?
2-fluoro-2-(3,4,5-trimethylpyrazol-1-yl)acetic acid has a molecular weight of 186.19 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(3,4,5-trimethylpyrazol-1-yl)acetic acid is sourced from PubChem (CID 81297478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).