(2,2,2-trifluoroacetyl) 1-(azetidin-3-yl)pyrazole-4-carboxylate

C9H8F3N3O3 — CID 138689958

IUPAC(2,2,2-trifluoroacetyl) 1-(azetidin-3-yl)pyrazole-4-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1cnn(C2CNC2)c1
InChIInChI=1S/C9H8F3N3O3/c10-9(11,12)8(17)18-7(16)5-1-14-15(4-5)6-2-13-3-6/h1,4,6,13H,2-3H2
InChIKeyFQJBICNIMXBDRC-UHFFFAOYSA-N
MW263.17 g/mol
LogP0.27
Rot. Bonds2

About (2,2,2-trifluoroacetyl) 1-(azetidin-3-yl)pyrazole-4-carboxylate

(2,2,2-trifluoroacetyl) 1-(azetidin-3-yl)pyrazole-4-carboxylate (PubChem CID 138689958) has the molecular formula C9H8F3N3O3 and a molecular weight of 263.17 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1-(azetidin-3-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 1-(azetidin-3-yl)pyrazole-4-carboxylate
PubChem CID138689958
Molecular FormulaC9H8F3N3O3
Molecular Weight263.17 g/mol
Exact Mass263.05
IUPAC Name(2,2,2-trifluoroacetyl) 1-(azetidin-3-yl)pyrazole-4-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1cnn(C2CNC2)c1
InChIInChI=1S/C9H8F3N3O3/c10-9(11,12)8(17)18-7(16)5-1-14-15(4-5)6-2-13-3-6/h1,4,6,13H,2-3H2
InChIKeyFQJBICNIMXBDRC-UHFFFAOYSA-N
XLogP0.27
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 1-(azetidin-3-yl)pyrazole-4-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 1-(azetidin-3-yl)pyrazole-4-carboxylate (CID 138689958) is (2,2,2-trifluoroacetyl) 1-(azetidin-3-yl)pyrazole-4-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 1-(azetidin-3-yl)pyrazole-4-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 1-(azetidin-3-yl)pyrazole-4-carboxylate is O=C(OC(=O)C(F)(F)F)c1cnn(C2CNC2)c1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 1-(azetidin-3-yl)pyrazole-4-carboxylate?
The InChIKey is FQJBICNIMXBDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O3/c10-9(11,12)8(17)18-7(16)5-1-14-15(4-5)6-2-13-3-6/h1,4,6,13H,2-3H2.
What are the key properties of (2,2,2-trifluoroacetyl) 1-(azetidin-3-yl)pyrazole-4-carboxylate?
(2,2,2-trifluoroacetyl) 1-(azetidin-3-yl)pyrazole-4-carboxylate has a molecular weight of 263.17 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 1-(azetidin-3-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 138689958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).