1-[3-(fluoromethyl)-1-methylpyrazol-5-yl]propan-2-one

C8H11FN2O — CID 118444806

IUPAC1-[3-(fluoromethyl)-1-methylpyrazol-5-yl]propan-2-one
SMILESCC(=O)Cc1cc(CF)nn1C
InChIInChI=1S/C8H11FN2O/c1-6(12)3-8-4-7(5-9)10-11(8)2/h4H,3,5H2,1-2H3
InChIKeyMDJBZHWTWSYZPX-UHFFFAOYSA-N
MW170.19 g/mol
LogP1.02
Rot. Bonds3

About 1-[3-(fluoromethyl)-1-methylpyrazol-5-yl]propan-2-one

1-[3-(fluoromethyl)-1-methylpyrazol-5-yl]propan-2-one (PubChem CID 118444806) has the molecular formula C8H11FN2O and a molecular weight of 170.19 g/mol. Its IUPAC name is 1-[3-(fluoromethyl)-1-methylpyrazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(fluoromethyl)-1-methylpyrazol-5-yl]propan-2-one
PubChem CID118444806
Molecular FormulaC8H11FN2O
Molecular Weight170.19 g/mol
Exact Mass170.09
IUPAC Name1-[3-(fluoromethyl)-1-methylpyrazol-5-yl]propan-2-one
SMILESCC(=O)Cc1cc(CF)nn1C
InChIInChI=1S/C8H11FN2O/c1-6(12)3-8-4-7(5-9)10-11(8)2/h4H,3,5H2,1-2H3
InChIKeyMDJBZHWTWSYZPX-UHFFFAOYSA-N
XLogP1.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(fluoromethyl)-1-methylpyrazol-5-yl]propan-2-one?
The IUPAC name of 1-[3-(fluoromethyl)-1-methylpyrazol-5-yl]propan-2-one (CID 118444806) is 1-[3-(fluoromethyl)-1-methylpyrazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[3-(fluoromethyl)-1-methylpyrazol-5-yl]propan-2-one?
The canonical SMILES for 1-[3-(fluoromethyl)-1-methylpyrazol-5-yl]propan-2-one is CC(=O)Cc1cc(CF)nn1C.
What is the InChIKey of 1-[3-(fluoromethyl)-1-methylpyrazol-5-yl]propan-2-one?
The InChIKey is MDJBZHWTWSYZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O/c1-6(12)3-8-4-7(5-9)10-11(8)2/h4H,3,5H2,1-2H3.
What are the key properties of 1-[3-(fluoromethyl)-1-methylpyrazol-5-yl]propan-2-one?
1-[3-(fluoromethyl)-1-methylpyrazol-5-yl]propan-2-one has a molecular weight of 170.19 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(fluoromethyl)-1-methylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 118444806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).