2-(3-fluoro-5-methoxyphenyl)-5-methyl-4H-pyrazol-3-one

C11H11FN2O2 — CID 127038098

IUPAC2-(3-fluoro-5-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
SMILESCOc1cc(F)cc(N2N=C(C)CC2=O)c1
InChIInChI=1S/C11H11FN2O2/c1-7-3-11(15)14(13-7)9-4-8(12)5-10(6-9)16-2/h4-6H,3H2,1-2H3
InChIKeyJRJKZMMVSKWYAU-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.95
Rot. Bonds2

About 2-(3-fluoro-5-methoxyphenyl)-5-methyl-4H-pyrazol-3-one

2-(3-fluoro-5-methoxyphenyl)-5-methyl-4H-pyrazol-3-one (PubChem CID 127038098) has the molecular formula C11H11FN2O2 and a molecular weight of 222.22 g/mol. Its IUPAC name is 2-(3-fluoro-5-methoxyphenyl)-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-fluoro-5-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
PubChem CID127038098
Molecular FormulaC11H11FN2O2
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name2-(3-fluoro-5-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
SMILESCOc1cc(F)cc(N2N=C(C)CC2=O)c1
InChIInChI=1S/C11H11FN2O2/c1-7-3-11(15)14(13-7)9-4-8(12)5-10(6-9)16-2/h4-6H,3H2,1-2H3
InChIKeyJRJKZMMVSKWYAU-UHFFFAOYSA-N
XLogP1.95
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-methoxyphenyl)-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-(3-fluoro-5-methoxyphenyl)-5-methyl-4H-pyrazol-3-one (CID 127038098) is 2-(3-fluoro-5-methoxyphenyl)-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(3-fluoro-5-methoxyphenyl)-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(3-fluoro-5-methoxyphenyl)-5-methyl-4H-pyrazol-3-one is COc1cc(F)cc(N2N=C(C)CC2=O)c1.
What is the InChIKey of 2-(3-fluoro-5-methoxyphenyl)-5-methyl-4H-pyrazol-3-one?
The InChIKey is JRJKZMMVSKWYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2/c1-7-3-11(15)14(13-7)9-4-8(12)5-10(6-9)16-2/h4-6H,3H2,1-2H3.
What are the key properties of 2-(3-fluoro-5-methoxyphenyl)-5-methyl-4H-pyrazol-3-one?
2-(3-fluoro-5-methoxyphenyl)-5-methyl-4H-pyrazol-3-one has a molecular weight of 222.22 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-methoxyphenyl)-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 127038098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).