1-(1,3-dimethylpyrazol-4-yl)-2-[2-(trifluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]ethanone

C12H13F3N2O2 — CID 11231137

IUPAC1-(1,3-dimethylpyrazol-4-yl)-2-[2-(trifluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]ethanone
SMILESCc1nn(C)cc1C(=O)CC1(C(F)(F)F)OC12CC2
InChIInChI=1S/C12H13F3N2O2/c1-7-8(6-17(2)16-7)9(18)5-11(12(13,14)15)10(19-11)3-4-10/h6H,3-5H2,1-2H3
InChIKeyTYMGXJVDHJYFEH-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.17
Rot. Bonds3

About 1-(1,3-dimethylpyrazol-4-yl)-2-[2-(trifluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]ethanone

1-(1,3-dimethylpyrazol-4-yl)-2-[2-(trifluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]ethanone (PubChem CID 11231137) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-2-[2-(trifluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]ethanone.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-2-[2-(trifluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]ethanone
PubChem CID11231137
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-2-[2-(trifluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]ethanone
SMILESCc1nn(C)cc1C(=O)CC1(C(F)(F)F)OC12CC2
InChIInChI=1S/C12H13F3N2O2/c1-7-8(6-17(2)16-7)9(18)5-11(12(13,14)15)10(19-11)3-4-10/h6H,3-5H2,1-2H3
InChIKeyTYMGXJVDHJYFEH-UHFFFAOYSA-N
XLogP2.17
TPSA47.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-2-[2-(trifluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]ethanone?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-2-[2-(trifluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]ethanone (CID 11231137) is 1-(1,3-dimethylpyrazol-4-yl)-2-[2-(trifluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]ethanone.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-2-[2-(trifluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]ethanone?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-2-[2-(trifluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]ethanone is Cc1nn(C)cc1C(=O)CC1(C(F)(F)F)OC12CC2.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-2-[2-(trifluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]ethanone?
The InChIKey is TYMGXJVDHJYFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-7-8(6-17(2)16-7)9(18)5-11(12(13,14)15)10(19-11)3-4-10/h6H,3-5H2,1-2H3.
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-2-[2-(trifluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]ethanone?
1-(1,3-dimethylpyrazol-4-yl)-2-[2-(trifluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]ethanone has a molecular weight of 274.24 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-2-[2-(trifluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]ethanone is sourced from PubChem (CID 11231137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).