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

C13H15FN2O — CID 66020285

IUPAC5-ethyl-2-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazol-3-one
SMILESCCc1[nH]n(Cc2ccc(F)cc2)c(=O)c1C
InChIInChI=1S/C13H15FN2O/c1-3-12-9(2)13(17)16(15-12)8-10-4-6-11(14)7-5-10/h4-7,15H,3,8H2,1-2H3
InChIKeySHONYACQXXGFHW-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.23
Rot. Bonds3

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

5-ethyl-2-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazol-3-one (PubChem CID 66020285) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 5-ethyl-2-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-ethyl-2-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazol-3-one
PubChem CID66020285
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name5-ethyl-2-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazol-3-one
SMILESCCc1[nH]n(Cc2ccc(F)cc2)c(=O)c1C
InChIInChI=1S/C13H15FN2O/c1-3-12-9(2)13(17)16(15-12)8-10-4-6-11(14)7-5-10/h4-7,15H,3,8H2,1-2H3
InChIKeySHONYACQXXGFHW-UHFFFAOYSA-N
XLogP2.23
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-ethyl-2-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazol-3-one (CID 66020285) is 5-ethyl-2-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-ethyl-2-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-ethyl-2-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazol-3-one is CCc1[nH]n(Cc2ccc(F)cc2)c(=O)c1C.
What is the InChIKey of 5-ethyl-2-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazol-3-one?
The InChIKey is SHONYACQXXGFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-3-12-9(2)13(17)16(15-12)8-10-4-6-11(14)7-5-10/h4-7,15H,3,8H2,1-2H3.
What are the key properties of 5-ethyl-2-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazol-3-one?
5-ethyl-2-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazol-3-one has a molecular weight of 234.27 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 66020285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).