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

C8H11FN2O2 — CID 118449694

IUPAC1-[3-(fluoromethyl)-5-methoxypyrazol-1-yl]propan-2-one
SMILESCOc1cc(CF)nn1CC(C)=O
InChIInChI=1S/C8H11FN2O2/c1-6(12)5-11-8(13-2)3-7(4-9)10-11/h3H,4-5H2,1-2H3
InChIKeyCXWPXKBNRRXUDJ-UHFFFAOYSA-N
MW186.19 g/mol
LogP0.95
Rot. Bonds4

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

1-[3-(fluoromethyl)-5-methoxypyrazol-1-yl]propan-2-one (PubChem CID 118449694) has the molecular formula C8H11FN2O2 and a molecular weight of 186.19 g/mol. Its IUPAC name is 1-[3-(fluoromethyl)-5-methoxypyrazol-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(fluoromethyl)-5-methoxypyrazol-1-yl]propan-2-one
PubChem CID118449694
Molecular FormulaC8H11FN2O2
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Name1-[3-(fluoromethyl)-5-methoxypyrazol-1-yl]propan-2-one
SMILESCOc1cc(CF)nn1CC(C)=O
InChIInChI=1S/C8H11FN2O2/c1-6(12)5-11-8(13-2)3-7(4-9)10-11/h3H,4-5H2,1-2H3
InChIKeyCXWPXKBNRRXUDJ-UHFFFAOYSA-N
XLogP0.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(fluoromethyl)-5-methoxypyrazol-1-yl]propan-2-one?
The IUPAC name of 1-[3-(fluoromethyl)-5-methoxypyrazol-1-yl]propan-2-one (CID 118449694) is 1-[3-(fluoromethyl)-5-methoxypyrazol-1-yl]propan-2-one.
What is the SMILES notation for 1-[3-(fluoromethyl)-5-methoxypyrazol-1-yl]propan-2-one?
The canonical SMILES for 1-[3-(fluoromethyl)-5-methoxypyrazol-1-yl]propan-2-one is COc1cc(CF)nn1CC(C)=O.
What is the InChIKey of 1-[3-(fluoromethyl)-5-methoxypyrazol-1-yl]propan-2-one?
The InChIKey is CXWPXKBNRRXUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O2/c1-6(12)5-11-8(13-2)3-7(4-9)10-11/h3H,4-5H2,1-2H3.
What are the key properties of 1-[3-(fluoromethyl)-5-methoxypyrazol-1-yl]propan-2-one?
1-[3-(fluoromethyl)-5-methoxypyrazol-1-yl]propan-2-one has a molecular weight of 186.19 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(fluoromethyl)-5-methoxypyrazol-1-yl]propan-2-one is sourced from PubChem (CID 118449694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).