1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one

C9H12F2N2O2 — CID 118673387

IUPAC1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cc(OC(F)F)n(C)n1
InChIInChI=1S/C9H12F2N2O2/c1-5(2)8(14)6-4-7(13(3)12-6)15-9(10)11/h4-5,9H,1-3H3
InChIKeyQOFTZXSAXVGWDK-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.86
Rot. Bonds4

About 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one

1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one (PubChem CID 118673387) has the molecular formula C9H12F2N2O2 and a molecular weight of 218.20 g/mol. Its IUPAC name is 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one
PubChem CID118673387
Molecular FormulaC9H12F2N2O2
Molecular Weight218.20 g/mol
Exact Mass218.09
IUPAC Name1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cc(OC(F)F)n(C)n1
InChIInChI=1S/C9H12F2N2O2/c1-5(2)8(14)6-4-7(13(3)12-6)15-9(10)11/h4-5,9H,1-3H3
InChIKeyQOFTZXSAXVGWDK-UHFFFAOYSA-N
XLogP1.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one (CID 118673387) is 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one is CC(C)C(=O)c1cc(OC(F)F)n(C)n1.
What is the InChIKey of 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one?
The InChIKey is QOFTZXSAXVGWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2/c1-5(2)8(14)6-4-7(13(3)12-6)15-9(10)11/h4-5,9H,1-3H3.
What are the key properties of 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one?
1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one has a molecular weight of 218.20 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 118673387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).