2-(oxan-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one

C10H13F3N2O2 — CID 162512320

IUPAC2-(oxan-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
SMILESO=c1cc(CC(F)(F)F)[nH]n1C1CCOCC1
InChIInChI=1S/C10H13F3N2O2/c11-10(12,13)6-7-5-9(16)15(14-7)8-1-3-17-4-2-8/h5,8,14H,1-4,6H2
InChIKeyQUBKRMZYMYSWKD-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.63
Rot. Bonds2

About 2-(oxan-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one

2-(oxan-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one (PubChem CID 162512320) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 2-(oxan-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(oxan-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
PubChem CID162512320
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name2-(oxan-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
SMILESO=c1cc(CC(F)(F)F)[nH]n1C1CCOCC1
InChIInChI=1S/C10H13F3N2O2/c11-10(12,13)6-7-5-9(16)15(14-7)8-1-3-17-4-2-8/h5,8,14H,1-4,6H2
InChIKeyQUBKRMZYMYSWKD-UHFFFAOYSA-N
XLogP1.63
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(oxan-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one (CID 162512320) is 2-(oxan-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(oxan-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(oxan-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one is O=c1cc(CC(F)(F)F)[nH]n1C1CCOCC1.
What is the InChIKey of 2-(oxan-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The InChIKey is QUBKRMZYMYSWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c11-10(12,13)6-7-5-9(16)15(14-7)8-1-3-17-4-2-8/h5,8,14H,1-4,6H2.
What are the key properties of 2-(oxan-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
2-(oxan-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one has a molecular weight of 250.22 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 162512320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).