3-(1,3-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid

C8H10F2N2O3 — CID 83094861

IUPAC3-(1,3-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
SMILESCc1nn(C)cc1C(O)C(F)(F)C(=O)O
InChIInChI=1S/C8H10F2N2O3/c1-4-5(3-12(2)11-4)6(13)8(9,10)7(14)15/h3,6,13H,1-2H3,(H,14,15)
InChIKeyPDWHXSUKVNTSER-UHFFFAOYSA-N
MW220.18 g/mol
LogP0.48
Rot. Bonds3

About 3-(1,3-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid

3-(1,3-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid (PubChem CID 83094861) has the molecular formula C8H10F2N2O3 and a molecular weight of 220.18 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
PubChem CID83094861
Molecular FormulaC8H10F2N2O3
Molecular Weight220.18 g/mol
Exact Mass220.07
IUPAC Name3-(1,3-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
SMILESCc1nn(C)cc1C(O)C(F)(F)C(=O)O
InChIInChI=1S/C8H10F2N2O3/c1-4-5(3-12(2)11-4)6(13)8(9,10)7(14)15/h3,6,13H,1-2H3,(H,14,15)
InChIKeyPDWHXSUKVNTSER-UHFFFAOYSA-N
XLogP0.48
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid?
The IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid (CID 83094861) is 3-(1,3-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid.
What is the SMILES notation for 3-(1,3-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid?
The canonical SMILES for 3-(1,3-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid is Cc1nn(C)cc1C(O)C(F)(F)C(=O)O.
What is the InChIKey of 3-(1,3-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid?
The InChIKey is PDWHXSUKVNTSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O3/c1-4-5(3-12(2)11-4)6(13)8(9,10)7(14)15/h3,6,13H,1-2H3,(H,14,15).
What are the key properties of 3-(1,3-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid?
3-(1,3-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid has a molecular weight of 220.18 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid is sourced from PubChem (CID 83094861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).