1-(2-ethyl-5-methylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one

C12H16F4N2O2 — CID 103473628

IUPAC1-(2-ethyl-5-methylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
SMILESCCn1nc(C)cc1CC(=O)COCC(F)(F)C(F)F
InChIInChI=1S/C12H16F4N2O2/c1-3-18-9(4-8(2)17-18)5-10(19)6-20-7-12(15,16)11(13)14/h4,11H,3,5-7H2,1-2H3
InChIKeyGXUPHYFQAHLUPI-UHFFFAOYSA-N
MW296.26 g/mol
LogP2.24
Rot. Bonds8

About 1-(2-ethyl-5-methylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one

1-(2-ethyl-5-methylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one (PubChem CID 103473628) has the molecular formula C12H16F4N2O2 and a molecular weight of 296.26 g/mol. Its IUPAC name is 1-(2-ethyl-5-methylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one.

Molecular Properties

Compound Name1-(2-ethyl-5-methylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
PubChem CID103473628
Molecular FormulaC12H16F4N2O2
Molecular Weight296.26 g/mol
Exact Mass296.11
IUPAC Name1-(2-ethyl-5-methylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
SMILESCCn1nc(C)cc1CC(=O)COCC(F)(F)C(F)F
InChIInChI=1S/C12H16F4N2O2/c1-3-18-9(4-8(2)17-18)5-10(19)6-20-7-12(15,16)11(13)14/h4,11H,3,5-7H2,1-2H3
InChIKeyGXUPHYFQAHLUPI-UHFFFAOYSA-N
XLogP2.24
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-5-methylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The IUPAC name of 1-(2-ethyl-5-methylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one (CID 103473628) is 1-(2-ethyl-5-methylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one.
What is the SMILES notation for 1-(2-ethyl-5-methylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The canonical SMILES for 1-(2-ethyl-5-methylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one is CCn1nc(C)cc1CC(=O)COCC(F)(F)C(F)F.
What is the InChIKey of 1-(2-ethyl-5-methylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The InChIKey is GXUPHYFQAHLUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N2O2/c1-3-18-9(4-8(2)17-18)5-10(19)6-20-7-12(15,16)11(13)14/h4,11H,3,5-7H2,1-2H3.
What are the key properties of 1-(2-ethyl-5-methylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
1-(2-ethyl-5-methylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one has a molecular weight of 296.26 g/mol, XLogP of 2.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-5-methylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one is sourced from PubChem (CID 103473628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).