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

C5H3F3N2O2 — CID 174395462

IUPAC1H-pyrazol-5-yl 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccn[nH]1)C(F)(F)F
InChIInChI=1S/C5H3F3N2O2/c6-5(7,8)4(11)12-3-1-2-9-10-3/h1-2H,(H,9,10)
InChIKeyARLWMSMNLDKUBS-UHFFFAOYSA-N
MW180.09 g/mol
LogP0.88
Rot. Bonds1

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

1H-pyrazol-5-yl 2,2,2-trifluoroacetate (PubChem CID 174395462) has the molecular formula C5H3F3N2O2 and a molecular weight of 180.09 g/mol. Its IUPAC name is 1H-pyrazol-5-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1H-pyrazol-5-yl 2,2,2-trifluoroacetate
PubChem CID174395462
Molecular FormulaC5H3F3N2O2
Molecular Weight180.09 g/mol
Exact Mass180.01
IUPAC Name1H-pyrazol-5-yl 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccn[nH]1)C(F)(F)F
InChIInChI=1S/C5H3F3N2O2/c6-5(7,8)4(11)12-3-1-2-9-10-3/h1-2H,(H,9,10)
InChIKeyARLWMSMNLDKUBS-UHFFFAOYSA-N
XLogP0.88
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.09
LogP ≤ 50.88
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 2,2,2-trifluoroacetate?
The IUPAC name of 1H-pyrazol-5-yl 2,2,2-trifluoroacetate (CID 174395462) is 1H-pyrazol-5-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1H-pyrazol-5-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 1H-pyrazol-5-yl 2,2,2-trifluoroacetate is O=C(Oc1ccn[nH]1)C(F)(F)F.
What is the InChIKey of 1H-pyrazol-5-yl 2,2,2-trifluoroacetate?
The InChIKey is ARLWMSMNLDKUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O2/c6-5(7,8)4(11)12-3-1-2-9-10-3/h1-2H,(H,9,10).
What are the key properties of 1H-pyrazol-5-yl 2,2,2-trifluoroacetate?
1H-pyrazol-5-yl 2,2,2-trifluoroacetate has a molecular weight of 180.09 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-5-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 174395462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).