1H-pyrazol-5-yl 2,2-difluoroacetate

C5H4F2N2O2 — CID 146541414

IUPAC1H-pyrazol-5-yl 2,2-difluoroacetate
SMILESO=C(Oc1ccn[nH]1)C(F)F
InChIInChI=1S/C5H4F2N2O2/c6-4(7)5(10)11-3-1-2-8-9-3/h1-2,4H,(H,8,9)
InChIKeyUMOJWQCOPSICCE-UHFFFAOYSA-N
MW162.09 g/mol
LogP0.58
Rot. Bonds2

About 1H-pyrazol-5-yl 2,2-difluoroacetate

1H-pyrazol-5-yl 2,2-difluoroacetate (PubChem CID 146541414) has the molecular formula C5H4F2N2O2 and a molecular weight of 162.09 g/mol. Its IUPAC name is 1H-pyrazol-5-yl 2,2-difluoroacetate.

Molecular Properties

Compound Name1H-pyrazol-5-yl 2,2-difluoroacetate
PubChem CID146541414
Molecular FormulaC5H4F2N2O2
Molecular Weight162.09 g/mol
Exact Mass162.02
IUPAC Name1H-pyrazol-5-yl 2,2-difluoroacetate
SMILESO=C(Oc1ccn[nH]1)C(F)F
InChIInChI=1S/C5H4F2N2O2/c6-4(7)5(10)11-3-1-2-8-9-3/h1-2,4H,(H,8,9)
InChIKeyUMOJWQCOPSICCE-UHFFFAOYSA-N
XLogP0.58
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.09
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrazol-5-yl 2,2-difluoroacetate?
The IUPAC name of 1H-pyrazol-5-yl 2,2-difluoroacetate (CID 146541414) is 1H-pyrazol-5-yl 2,2-difluoroacetate.
What is the SMILES notation for 1H-pyrazol-5-yl 2,2-difluoroacetate?
The canonical SMILES for 1H-pyrazol-5-yl 2,2-difluoroacetate is O=C(Oc1ccn[nH]1)C(F)F.
What is the InChIKey of 1H-pyrazol-5-yl 2,2-difluoroacetate?
The InChIKey is UMOJWQCOPSICCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2N2O2/c6-4(7)5(10)11-3-1-2-8-9-3/h1-2,4H,(H,8,9).
What are the key properties of 1H-pyrazol-5-yl 2,2-difluoroacetate?
1H-pyrazol-5-yl 2,2-difluoroacetate has a molecular weight of 162.09 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-5-yl 2,2-difluoroacetate is sourced from PubChem (CID 146541414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).