2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid

C5H4F2N2O2 — CID 84716820

IUPAC2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid
SMILESO=C(O)C(F)(F)c1cn[nH]c1
InChIInChI=1S/C5H4F2N2O2/c6-5(7,4(10)11)3-1-8-9-2-3/h1-2H,(H,8,9)(H,10,11)
InChIKeyXBFQBFDFQAAVHF-UHFFFAOYSA-N
MW162.10 g/mol
LogP0.59
Rot. Bonds2

About 2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid

2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid (PubChem CID 84716820) has the molecular formula C5H4F2N2O2 and a molecular weight of 162.10 g/mol. Its IUPAC name is 2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid
PubChem CID84716820
Molecular FormulaC5H4F2N2O2
Molecular Weight162.10 g/mol
Exact Mass162.02
IUPAC Name2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid
SMILESO=C(O)C(F)(F)c1cn[nH]c1
InChIInChI=1S/C5H4F2N2O2/c6-5(7,4(10)11)3-1-8-9-2-3/h1-2H,(H,8,9)(H,10,11)
InChIKeyXBFQBFDFQAAVHF-UHFFFAOYSA-N
XLogP0.59
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.10
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1H-pyrazol-4-yl)acetic acid hydrochloride
CID 127255517
Methyl 2-(1H-pyrazol-4-yl)acetate hydrochloride
CID 146026756
2-(1H-pyrazol-4-yl)acetic acid
CID 20555351
3,3,3-trifluoro-2-hydroxy-2-(1H-pyrazol-4-yl)propanoic acid
CID 83391748
Ethyl 2,2-difluoro-2-(1H-pyrazol-4-yl)acetate
CID 100023856
2-methyl-2-(1H-pyrazol-4-yl)propanoic acid
CID 105430059
2-methyl-2-(1H-pyrazol-4-yl)propanoic acid hydrochloride
CID 155858282
2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid hydrochloride
CID 170915940
Ethyl 2-(1H-pyrazol-4-yl)acetate
CID 20555345
2-(3-(trifluoromethyl)-1H-pyrazol-4-yl)acetic acid
CID 55267971
1,2,2-trifluoro-2-(1H-pyrazol-4-yl)ethanol
CID 91561930
2-oxo-2-(1H-pyrazol-4-yl)acetic acid
CID 82418285

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid?
The IUPAC name of 2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid (CID 84716820) is 2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid.
What is the SMILES notation for 2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid?
The canonical SMILES for 2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid is O=C(O)C(F)(F)c1cn[nH]c1.
What is the InChIKey of 2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid?
The InChIKey is XBFQBFDFQAAVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2N2O2/c6-5(7,4(10)11)3-1-8-9-2-3/h1-2H,(H,8,9)(H,10,11).
What are the key properties of 2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid?
2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid has a molecular weight of 162.10 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid is sourced from PubChem (CID 84716820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).