1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone

C13H13FN2O — CID 118697584

IUPAC1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C)nn1Cc1ccccc1F
InChIInChI=1S/C13H13FN2O/c1-9-7-13(10(2)17)16(15-9)8-11-5-3-4-6-12(11)14/h3-7H,8H2,1-2H3
InChIKeyHNLSGAVFMODFRT-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.58
Rot. Bonds3

About 1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone

1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone (PubChem CID 118697584) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone
PubChem CID118697584
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C)nn1Cc1ccccc1F
InChIInChI=1S/C13H13FN2O/c1-9-7-13(10(2)17)16(15-9)8-11-5-3-4-6-12(11)14/h3-7H,8H2,1-2H3
InChIKeyHNLSGAVFMODFRT-UHFFFAOYSA-N
XLogP2.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate
CID 22224479
1-[(2-fluorophenyl)methyl]-5-methylsulfonylpyrazole-3-carboxylic acid
CID 118962863
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530570
N-[2-(2-fluorophenyl)ethyl]-5-methyl-2-phenylpyrazole-3-carboxamide
CID 110685957
3-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4H-1,2,4-triazin-5-one;3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4H-1,2,4-triazin-5-one
CID 162178597
2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-amino-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 118233378
5-methyl-2-(pyridin-2-ylmethyl)pyrazole-3-carboxylic acid
CID 83534624
5-N-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-N-methylpyrazole-3,5-dicarboxamide
CID 142418136
N-[4-[(2-fluorophenyl)methylcarbamoyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87025581
(4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-3-one
CID 145047090
ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate
CID 142141989
diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 126572603

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone?
The IUPAC name of 1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone (CID 118697584) is 1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone?
The canonical SMILES for 1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone is CC(=O)c1cc(C)nn1Cc1ccccc1F.
What is the InChIKey of 1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone?
The InChIKey is HNLSGAVFMODFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c1-9-7-13(10(2)17)16(15-9)8-11-5-3-4-6-12(11)14/h3-7H,8H2,1-2H3.
What are the key properties of 1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone?
1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone has a molecular weight of 232.26 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone is sourced from PubChem (CID 118697584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).