2-[2-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]cyclooct-2-en-1-one

C14H15F3N2O2 — CID 67364485

IUPAC2-[2-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]cyclooct-2-en-1-one
SMILESO=C1CCCCCC=C1CC(=O)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C14H15F3N2O2/c15-14(16,17)13-10(8-18-19-13)12(21)7-9-5-3-1-2-4-6-11(9)20/h5,8H,1-4,6-7H2,(H,18,19)
InChIKeyQQMHEKRVTQUTOT-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.46
Rot. Bonds3

About 2-[2-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]cyclooct-2-en-1-one

2-[2-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]cyclooct-2-en-1-one (PubChem CID 67364485) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-[2-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]cyclooct-2-en-1-one.

Molecular Properties

Compound Name2-[2-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]cyclooct-2-en-1-one
PubChem CID67364485
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name2-[2-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]cyclooct-2-en-1-one
SMILESO=C1CCCCCC=C1CC(=O)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C14H15F3N2O2/c15-14(16,17)13-10(8-18-19-13)12(21)7-9-5-3-1-2-4-6-11(9)20/h5,8H,1-4,6-7H2,(H,18,19)
InChIKeyQQMHEKRVTQUTOT-UHFFFAOYSA-N
XLogP3.46
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]cyclooct-2-en-1-one?
The IUPAC name of 2-[2-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]cyclooct-2-en-1-one (CID 67364485) is 2-[2-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]cyclooct-2-en-1-one.
What is the SMILES notation for 2-[2-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]cyclooct-2-en-1-one?
The canonical SMILES for 2-[2-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]cyclooct-2-en-1-one is O=C1CCCCCC=C1CC(=O)c1cn[nH]c1C(F)(F)F.
What is the InChIKey of 2-[2-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]cyclooct-2-en-1-one?
The InChIKey is QQMHEKRVTQUTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c15-14(16,17)13-10(8-18-19-13)12(21)7-9-5-3-1-2-4-6-11(9)20/h5,8H,1-4,6-7H2,(H,18,19).
What are the key properties of 2-[2-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]cyclooct-2-en-1-one?
2-[2-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]cyclooct-2-en-1-one has a molecular weight of 300.28 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]cyclooct-2-en-1-one is sourced from PubChem (CID 67364485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).