1-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]ethanone

C12H11FN2O — CID 105472133

IUPAC1-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(C)c1-c1ccc(F)cc1
InChIInChI=1S/C12H11FN2O/c1-8(16)11-7-14-15(2)12(11)9-3-5-10(13)6-4-9/h3-7H,1-2H3
InChIKeyVLDDFYDGCVGSCN-UHFFFAOYSA-N
MW218.23 g/mol
LogP2.43
Rot. Bonds2

About 1-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]ethanone

1-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]ethanone (PubChem CID 105472133) has the molecular formula C12H11FN2O and a molecular weight of 218.23 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]ethanone
PubChem CID105472133
Molecular FormulaC12H11FN2O
Molecular Weight218.23 g/mol
Exact Mass218.09
IUPAC Name1-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(C)c1-c1ccc(F)cc1
InChIInChI=1S/C12H11FN2O/c1-8(16)11-7-14-15(2)12(11)9-3-5-10(13)6-4-9/h3-7H,1-2H3
InChIKeyVLDDFYDGCVGSCN-UHFFFAOYSA-N
XLogP2.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]ethanone (CID 105472133) is 1-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]ethanone is CC(=O)c1cnn(C)c1-c1ccc(F)cc1.
What is the InChIKey of 1-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]ethanone?
The InChIKey is VLDDFYDGCVGSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O/c1-8(16)11-7-14-15(2)12(11)9-3-5-10(13)6-4-9/h3-7H,1-2H3.
What are the key properties of 1-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]ethanone?
1-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]ethanone has a molecular weight of 218.23 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]ethanone is sourced from PubChem (CID 105472133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).