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

C13H15FN2O — CID 20570991

IUPAC2-[1-(4-fluoro-3-methylphenyl)ethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(C(C)c2ccc(F)c(C)c2)[nH]1
InChIInChI=1S/C13H15FN2O/c1-8-6-11(4-5-12(8)14)10(3)16-13(17)7-9(2)15-16/h4-7,10,15H,1-3H3
InChIKeyHBLCEYRXFYTCBD-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.54
Rot. Bonds2

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

2-[1-(4-fluoro-3-methylphenyl)ethyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 20570991) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-[1-(4-fluoro-3-methylphenyl)ethyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[1-(4-fluoro-3-methylphenyl)ethyl]-5-methyl-1H-pyrazol-3-one
PubChem CID20570991
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name2-[1-(4-fluoro-3-methylphenyl)ethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(C(C)c2ccc(F)c(C)c2)[nH]1
InChIInChI=1S/C13H15FN2O/c1-8-6-11(4-5-12(8)14)10(3)16-13(17)7-9(2)15-16/h4-7,10,15H,1-3H3
InChIKeyHBLCEYRXFYTCBD-UHFFFAOYSA-N
XLogP2.54
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-butyl-3-phenyl-1H-pyrazol-5-ol
CID 2113959
5-Methyl-2-(3-phenylpropyl)-2,3-dihydro-1H-pyrazol-3-one
CID 3715236
3-(5-hydroxy-3-phenyl-1H-pyrazol-1-yl)propanenitrile
CID 2054802
1-methyl-3-phenyl-1H-pyrazol-5-ol
CID 2763504
1-benzyl-3-methyl-1H-pyrazol-5-ol
CID 2384263
3H-Pyrazol-3-one, 1,2-dihydro-1-methyl-5-phenyl-
CID 10844967
3H-Pyrazol-3-one, 1,2-dihydro-2,4-dimethyl-5-phenyl-
CID 10899399
2-benzyl-3-phenyl-1H-pyrazol-5-one
CID 12199821
1,4-Dimethyl-5-phenyl-1H-pyrazol-3-ol
CID 13014975
1-(phenylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-ol
CID 10399459
5-(4-Fluorophenyl)-1-methyl-1,2-dihydro-3H-pyrazol-3-one
CID 21867277
1-Benzyl-1H-pyrazol-5-ol
CID 10313333

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluoro-3-methylphenyl)ethyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[1-(4-fluoro-3-methylphenyl)ethyl]-5-methyl-1H-pyrazol-3-one (CID 20570991) is 2-[1-(4-fluoro-3-methylphenyl)ethyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[1-(4-fluoro-3-methylphenyl)ethyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[1-(4-fluoro-3-methylphenyl)ethyl]-5-methyl-1H-pyrazol-3-one is Cc1cc(=O)n(C(C)c2ccc(F)c(C)c2)[nH]1.
What is the InChIKey of 2-[1-(4-fluoro-3-methylphenyl)ethyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is HBLCEYRXFYTCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-8-6-11(4-5-12(8)14)10(3)16-13(17)7-9(2)15-16/h4-7,10,15H,1-3H3.
What are the key properties of 2-[1-(4-fluoro-3-methylphenyl)ethyl]-5-methyl-1H-pyrazol-3-one?
2-[1-(4-fluoro-3-methylphenyl)ethyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 234.27 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluoro-3-methylphenyl)ethyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 20570991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).