1-(2-methylpyrazol-3-yl)-5-(2,2,2-trifluoroethoxy)pentan-3-one

C11H15F3N2O2 — CID 103146917

IUPAC1-(2-methylpyrazol-3-yl)-5-(2,2,2-trifluoroethoxy)pentan-3-one
SMILESCn1nccc1CCC(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H15F3N2O2/c1-16-9(4-6-15-16)2-3-10(17)5-7-18-8-11(12,13)14/h4,6H,2-3,5,7-8H2,1H3
InChIKeyRTMVJOOMEBNJSP-UHFFFAOYSA-N
MW264.25 g/mol
LogP1.89
Rot. Bonds7

About 1-(2-methylpyrazol-3-yl)-5-(2,2,2-trifluoroethoxy)pentan-3-one

1-(2-methylpyrazol-3-yl)-5-(2,2,2-trifluoroethoxy)pentan-3-one (PubChem CID 103146917) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is 1-(2-methylpyrazol-3-yl)-5-(2,2,2-trifluoroethoxy)pentan-3-one.

Molecular Properties

Compound Name1-(2-methylpyrazol-3-yl)-5-(2,2,2-trifluoroethoxy)pentan-3-one
PubChem CID103146917
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Name1-(2-methylpyrazol-3-yl)-5-(2,2,2-trifluoroethoxy)pentan-3-one
SMILESCn1nccc1CCC(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H15F3N2O2/c1-16-9(4-6-15-16)2-3-10(17)5-7-18-8-11(12,13)14/h4,6H,2-3,5,7-8H2,1H3
InChIKeyRTMVJOOMEBNJSP-UHFFFAOYSA-N
XLogP1.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.89
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-(2-methylpyrazol-3-yl)-5-(2,2,2-trifluoroethoxy)pentan-3-one?
The IUPAC name of 1-(2-methylpyrazol-3-yl)-5-(2,2,2-trifluoroethoxy)pentan-3-one (CID 103146917) is 1-(2-methylpyrazol-3-yl)-5-(2,2,2-trifluoroethoxy)pentan-3-one.
What is the SMILES notation for 1-(2-methylpyrazol-3-yl)-5-(2,2,2-trifluoroethoxy)pentan-3-one?
The canonical SMILES for 1-(2-methylpyrazol-3-yl)-5-(2,2,2-trifluoroethoxy)pentan-3-one is Cn1nccc1CCC(=O)CCOCC(F)(F)F.
What is the InChIKey of 1-(2-methylpyrazol-3-yl)-5-(2,2,2-trifluoroethoxy)pentan-3-one?
The InChIKey is RTMVJOOMEBNJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c1-16-9(4-6-15-16)2-3-10(17)5-7-18-8-11(12,13)14/h4,6H,2-3,5,7-8H2,1H3.
What are the key properties of 1-(2-methylpyrazol-3-yl)-5-(2,2,2-trifluoroethoxy)pentan-3-one?
1-(2-methylpyrazol-3-yl)-5-(2,2,2-trifluoroethoxy)pentan-3-one has a molecular weight of 264.25 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrazol-3-yl)-5-(2,2,2-trifluoroethoxy)pentan-3-one is sourced from PubChem (CID 103146917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).