1-(2-methylpyrazol-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone

C9H10F4N2O2 — CID 103473618

IUPAC1-(2-methylpyrazol-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESCn1nccc1C(=O)COCC(F)(F)C(F)F
InChIInChI=1S/C9H10F4N2O2/c1-15-6(2-3-14-15)7(16)4-17-5-9(12,13)8(10)11/h2-3,8H,4-5H2,1H3
InChIKeyWJQGAGVFCGOZSE-UHFFFAOYSA-N
MW254.18 g/mol
LogP1.52
Rot. Bonds6

About 1-(2-methylpyrazol-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone

1-(2-methylpyrazol-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone (PubChem CID 103473618) has the molecular formula C9H10F4N2O2 and a molecular weight of 254.18 g/mol. Its IUPAC name is 1-(2-methylpyrazol-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone.

Molecular Properties

Compound Name1-(2-methylpyrazol-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone
PubChem CID103473618
Molecular FormulaC9H10F4N2O2
Molecular Weight254.18 g/mol
Exact Mass254.07
IUPAC Name1-(2-methylpyrazol-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESCn1nccc1C(=O)COCC(F)(F)C(F)F
InChIInChI=1S/C9H10F4N2O2/c1-15-6(2-3-14-15)7(16)4-17-5-9(12,13)8(10)11/h2-3,8H,4-5H2,1H3
InChIKeyWJQGAGVFCGOZSE-UHFFFAOYSA-N
XLogP1.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.18
LogP ≤ 51.52
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-methylpyrazol-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The IUPAC name of 1-(2-methylpyrazol-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone (CID 103473618) is 1-(2-methylpyrazol-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone.
What is the SMILES notation for 1-(2-methylpyrazol-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The canonical SMILES for 1-(2-methylpyrazol-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone is Cn1nccc1C(=O)COCC(F)(F)C(F)F.
What is the InChIKey of 1-(2-methylpyrazol-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The InChIKey is WJQGAGVFCGOZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F4N2O2/c1-15-6(2-3-14-15)7(16)4-17-5-9(12,13)8(10)11/h2-3,8H,4-5H2,1H3.
What are the key properties of 1-(2-methylpyrazol-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
1-(2-methylpyrazol-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone has a molecular weight of 254.18 g/mol, XLogP of 1.52, 6 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)-2-(2,2,3,3-tetrafluoropropoxy)ethanone is sourced from PubChem (CID 103473618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).