1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanone

C12H17F3N2O2 — CID 62727630

IUPAC1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nn(CCCOCC(F)(F)F)c1C
InChIInChI=1S/C12H17F3N2O2/c1-8-11(10(3)18)9(2)17(16-8)5-4-6-19-7-12(13,14)15/h4-7H2,1-3H3
InChIKeyKPDWMHUQWAUEJP-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.67
Rot. Bonds6

About 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanone

1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanone (PubChem CID 62727630) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanone
PubChem CID62727630
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nn(CCCOCC(F)(F)F)c1C
InChIInChI=1S/C12H17F3N2O2/c1-8-11(10(3)18)9(2)17(16-8)5-4-6-19-7-12(13,14)15/h4-7H2,1-3H3
InChIKeyKPDWMHUQWAUEJP-UHFFFAOYSA-N
XLogP2.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanone (CID 62727630) is 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanone is CC(=O)c1c(C)nn(CCCOCC(F)(F)F)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanone?
The InChIKey is KPDWMHUQWAUEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-8-11(10(3)18)9(2)17(16-8)5-4-6-19-7-12(13,14)15/h4-7H2,1-3H3.
What are the key properties of 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanone?
1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanone has a molecular weight of 278.27 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 62727630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).