2-[1-(4-fluorophenyl)ethyl]-5-methyl-1H-pyrazol-3-one

C12H13FN2O — CID 20571027

IUPAC2-[1-(4-fluorophenyl)ethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(C(C)c2ccc(F)cc2)[nH]1
InChIInChI=1S/C12H13FN2O/c1-8-7-12(16)15(14-8)9(2)10-3-5-11(13)6-4-10/h3-7,9,14H,1-2H3
InChIKeyLPBMHNSVLZBNHR-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.23
Rot. Bonds2

About 2-[1-(4-fluorophenyl)ethyl]-5-methyl-1H-pyrazol-3-one

2-[1-(4-fluorophenyl)ethyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 20571027) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)ethyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)ethyl]-5-methyl-1H-pyrazol-3-one
PubChem CID20571027
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name2-[1-(4-fluorophenyl)ethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(C(C)c2ccc(F)cc2)[nH]1
InChIInChI=1S/C12H13FN2O/c1-8-7-12(16)15(14-8)9(2)10-3-5-11(13)6-4-10/h3-7,9,14H,1-2H3
InChIKeyLPBMHNSVLZBNHR-UHFFFAOYSA-N
XLogP2.23
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluorophenyl)-1H-pyrazol-5-ol
CID 1202215
1-butyl-3-phenyl-1H-pyrazol-5-ol
CID 2113959
Piperylone
CID 17319
5-Methyl-2-(3-phenylpropyl)-2,3-dihydro-1H-pyrazol-3-one
CID 3715236
5-[2-[3-Fluoro-4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione
CID 166951803
1-Benzyl-1,2,3,6-tetrahydropyridazine-3,6-dione
CID 683539
3-(5-hydroxy-3-phenyl-1H-pyrazol-1-yl)propanenitrile
CID 2054802
1-Benzyl-1H-pyrazol-3(2H)-one
CID 12199811
5-Methyl-1,2-bis(1-phenylethyl)pyrazol-3-one
CID 274791
4-amino-2-methyl-3-phenyl-1H-pyrazol-5-one
CID 10176462
N'-acetyl-1-(4-fluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carbohydrazide
CID 30836930
1-benzyl-3-methyl-1H-pyrazol-5-ol
CID 2384263

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)ethyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[1-(4-fluorophenyl)ethyl]-5-methyl-1H-pyrazol-3-one (CID 20571027) is 2-[1-(4-fluorophenyl)ethyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[1-(4-fluorophenyl)ethyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[1-(4-fluorophenyl)ethyl]-5-methyl-1H-pyrazol-3-one is Cc1cc(=O)n(C(C)c2ccc(F)cc2)[nH]1.
What is the InChIKey of 2-[1-(4-fluorophenyl)ethyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is LPBMHNSVLZBNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c1-8-7-12(16)15(14-8)9(2)10-3-5-11(13)6-4-10/h3-7,9,14H,1-2H3.
What are the key properties of 2-[1-(4-fluorophenyl)ethyl]-5-methyl-1H-pyrazol-3-one?
2-[1-(4-fluorophenyl)ethyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 220.25 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)ethyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 20571027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).