4-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-5-hydroxy-1,2-dimethylpyrazol-3-one

C16H17FN2O3 — CID 123836456

IUPAC4-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-5-hydroxy-1,2-dimethylpyrazol-3-one
SMILESCC#Cc1cc(F)c(-c2c(O)n(C)n(C)c2=O)c(OCC)c1
InChIInChI=1S/C16H17FN2O3/c1-5-7-10-8-11(17)13(12(9-10)22-6-2)14-15(20)18(3)19(4)16(14)21/h8-9,20H,6H2,1-4H3
InChIKeyFQCGSXQUUHZQGL-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.01
Rot. Bonds3

About 4-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-5-hydroxy-1,2-dimethylpyrazol-3-one

4-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-5-hydroxy-1,2-dimethylpyrazol-3-one (PubChem CID 123836456) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is 4-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-5-hydroxy-1,2-dimethylpyrazol-3-one.

Molecular Properties

Compound Name4-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-5-hydroxy-1,2-dimethylpyrazol-3-one
PubChem CID123836456
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name4-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-5-hydroxy-1,2-dimethylpyrazol-3-one
SMILESCC#Cc1cc(F)c(-c2c(O)n(C)n(C)c2=O)c(OCC)c1
InChIInChI=1S/C16H17FN2O3/c1-5-7-10-8-11(17)13(12(9-10)22-6-2)14-15(20)18(3)19(4)16(14)21/h8-9,20H,6H2,1-4H3
InChIKeyFQCGSXQUUHZQGL-UHFFFAOYSA-N
XLogP2.01
TPSA56.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-6-ethyl-4-methylcyclohexan-1-one
CID 123164405
[6-ethyl-2-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-3-oxocyclohexen-1-yl] benzoate
CID 134426686
2-ethoxy-4,5-difluorophenol
CID 131306358
1,4-diethoxy-2,5-difluorobenzene
CID 58718970
5-ethoxy-2,4-difluorophenol
CID 125116194
3-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-4-hydroxy-8-methoxy-1-methyl-1-azaspiro[4.5]decan-2-one
CID 123623485
methyl 3-(3,4,5-triethoxyphenyl)prop-2-ynoate
CID 64534568
2-ethoxy-4-fluoro-5-methylphenol
CID 125115951
4-(5-chloro-2-hydroxyphenyl)-3-ethoxy-1-methyl-7-(trifluoromethyl)quinolin-2-one
CID 158682860
3-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylpropanamide
CID 115162416
1-chloro-4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorobenzene
CID 67858430
(2-fluoro-5-prop-1-ynylphenyl)methanol
CID 67687756

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-5-hydroxy-1,2-dimethylpyrazol-3-one?
The IUPAC name of 4-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-5-hydroxy-1,2-dimethylpyrazol-3-one (CID 123836456) is 4-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-5-hydroxy-1,2-dimethylpyrazol-3-one.
What is the SMILES notation for 4-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-5-hydroxy-1,2-dimethylpyrazol-3-one?
The canonical SMILES for 4-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-5-hydroxy-1,2-dimethylpyrazol-3-one is CC#Cc1cc(F)c(-c2c(O)n(C)n(C)c2=O)c(OCC)c1.
What is the InChIKey of 4-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-5-hydroxy-1,2-dimethylpyrazol-3-one?
The InChIKey is FQCGSXQUUHZQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-5-7-10-8-11(17)13(12(9-10)22-6-2)14-15(20)18(3)19(4)16(14)21/h8-9,20H,6H2,1-4H3.
What are the key properties of 4-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-5-hydroxy-1,2-dimethylpyrazol-3-one?
4-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-5-hydroxy-1,2-dimethylpyrazol-3-one has a molecular weight of 304.32 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-5-hydroxy-1,2-dimethylpyrazol-3-one is sourced from PubChem (CID 123836456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).