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

C12H13FN2O — CID 55027833

IUPAC5-ethyl-2-[(4-fluorophenyl)methyl]-4H-pyrazol-3-one
SMILESCCC1=NN(Cc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C12H13FN2O/c1-2-11-7-12(16)15(14-11)8-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyFHNFUBWSNZSZSW-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.32
Rot. Bonds3

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

5-ethyl-2-[(4-fluorophenyl)methyl]-4H-pyrazol-3-one (PubChem CID 55027833) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 5-ethyl-2-[(4-fluorophenyl)methyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-ethyl-2-[(4-fluorophenyl)methyl]-4H-pyrazol-3-one
PubChem CID55027833
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name5-ethyl-2-[(4-fluorophenyl)methyl]-4H-pyrazol-3-one
SMILESCCC1=NN(Cc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C12H13FN2O/c1-2-11-7-12(16)15(14-11)8-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyFHNFUBWSNZSZSW-UHFFFAOYSA-N
XLogP2.32
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[(4-fluorophenyl)methyl]-4H-pyrazol-3-one?
The IUPAC name of 5-ethyl-2-[(4-fluorophenyl)methyl]-4H-pyrazol-3-one (CID 55027833) is 5-ethyl-2-[(4-fluorophenyl)methyl]-4H-pyrazol-3-one.
What is the SMILES notation for 5-ethyl-2-[(4-fluorophenyl)methyl]-4H-pyrazol-3-one?
The canonical SMILES for 5-ethyl-2-[(4-fluorophenyl)methyl]-4H-pyrazol-3-one is CCC1=NN(Cc2ccc(F)cc2)C(=O)C1.
What is the InChIKey of 5-ethyl-2-[(4-fluorophenyl)methyl]-4H-pyrazol-3-one?
The InChIKey is FHNFUBWSNZSZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c1-2-11-7-12(16)15(14-11)8-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3.
What are the key properties of 5-ethyl-2-[(4-fluorophenyl)methyl]-4H-pyrazol-3-one?
5-ethyl-2-[(4-fluorophenyl)methyl]-4H-pyrazol-3-one has a molecular weight of 220.25 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[(4-fluorophenyl)methyl]-4H-pyrazol-3-one is sourced from PubChem (CID 55027833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).