2,2-difluoro-2-(2-methylpyrazol-3-yl)acetic acid

C6H6F2N2O2 — CID 63963697

IUPAC2,2-difluoro-2-(2-methylpyrazol-3-yl)acetic acid
SMILESCn1nccc1C(F)(F)C(=O)O
InChIInChI=1S/C6H6F2N2O2/c1-10-4(2-3-9-10)6(7,8)5(11)12/h2-3H,1H3,(H,11,12)
InChIKeyJIYVSLKBNLNUDF-UHFFFAOYSA-N
MW176.12 g/mol
LogP0.60
Rot. Bonds2

About 2,2-difluoro-2-(2-methylpyrazol-3-yl)acetic acid

2,2-difluoro-2-(2-methylpyrazol-3-yl)acetic acid (PubChem CID 63963697) has the molecular formula C6H6F2N2O2 and a molecular weight of 176.12 g/mol. Its IUPAC name is 2,2-difluoro-2-(2-methylpyrazol-3-yl)acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(2-methylpyrazol-3-yl)acetic acid
PubChem CID63963697
Molecular FormulaC6H6F2N2O2
Molecular Weight176.12 g/mol
Exact Mass176.04
IUPAC Name2,2-difluoro-2-(2-methylpyrazol-3-yl)acetic acid
SMILESCn1nccc1C(F)(F)C(=O)O
InChIInChI=1S/C6H6F2N2O2/c1-10-4(2-3-9-10)6(7,8)5(11)12/h2-3H,1H3,(H,11,12)
InChIKeyJIYVSLKBNLNUDF-UHFFFAOYSA-N
XLogP0.60
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(2-methylpyrazol-3-yl)acetic acid?
The IUPAC name of 2,2-difluoro-2-(2-methylpyrazol-3-yl)acetic acid (CID 63963697) is 2,2-difluoro-2-(2-methylpyrazol-3-yl)acetic acid.
What is the SMILES notation for 2,2-difluoro-2-(2-methylpyrazol-3-yl)acetic acid?
The canonical SMILES for 2,2-difluoro-2-(2-methylpyrazol-3-yl)acetic acid is Cn1nccc1C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-2-(2-methylpyrazol-3-yl)acetic acid?
The InChIKey is JIYVSLKBNLNUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O2/c1-10-4(2-3-9-10)6(7,8)5(11)12/h2-3H,1H3,(H,11,12).
What are the key properties of 2,2-difluoro-2-(2-methylpyrazol-3-yl)acetic acid?
2,2-difluoro-2-(2-methylpyrazol-3-yl)acetic acid has a molecular weight of 176.12 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(2-methylpyrazol-3-yl)acetic acid is sourced from PubChem (CID 63963697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).