[4-fluoro-2-(2-phenylpyrazol-3-yl)phenyl] acetate

C17H13FN2O2 — CID 91987604

IUPAC[4-fluoro-2-(2-phenylpyrazol-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(F)cc1-c1ccnn1-c1ccccc1
InChIInChI=1S/C17H13FN2O2/c1-12(21)22-17-8-7-13(18)11-15(17)16-9-10-19-20(16)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyFMBSJGKYPDHBCU-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.60
Rot. Bonds3

About [4-fluoro-2-(2-phenylpyrazol-3-yl)phenyl] acetate

[4-fluoro-2-(2-phenylpyrazol-3-yl)phenyl] acetate (PubChem CID 91987604) has the molecular formula C17H13FN2O2 and a molecular weight of 296.30 g/mol. Its IUPAC name is [4-fluoro-2-(2-phenylpyrazol-3-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-fluoro-2-(2-phenylpyrazol-3-yl)phenyl] acetate
PubChem CID91987604
Molecular FormulaC17H13FN2O2
Molecular Weight296.30 g/mol
Exact Mass296.10
IUPAC Name[4-fluoro-2-(2-phenylpyrazol-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(F)cc1-c1ccnn1-c1ccccc1
InChIInChI=1S/C17H13FN2O2/c1-12(21)22-17-8-7-13(18)11-15(17)16-9-10-19-20(16)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyFMBSJGKYPDHBCU-UHFFFAOYSA-N
XLogP3.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2H-1-Benzopyran-2-one, 7-(3-methyl-1H-pyrazol-1-yl)-3-phenyl-
CID 80122
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6894322
2-(3-{2-[(4-fluorobenzyl)oxy]phenyl}-1H-pyrazol-1-yl)-1-ethanol
CID 1485523
3-[1-benzyl-3-(2-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 2526129
ST51001558
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3-[4-(4-Fluoro-phenoxy)-phenyl]-1-methyl-1H-pyrazole
CID 11242617
1-naphthyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 850681
5-Methyl-1-phenyl-4-pyrazolecarboxylic acid (4-methoxyphenyl) ester
CID 850682
3-(2-Oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 876573
3-[3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
CID 1223218
2-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}isoxazolidine
CID 16191137
4-((3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl)methyl)-1-(2-fluorophenyl)-5-methyl-1H-pyrazole
CID 49862237

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(2-phenylpyrazol-3-yl)phenyl] acetate?
The IUPAC name of [4-fluoro-2-(2-phenylpyrazol-3-yl)phenyl] acetate (CID 91987604) is [4-fluoro-2-(2-phenylpyrazol-3-yl)phenyl] acetate.
What is the SMILES notation for [4-fluoro-2-(2-phenylpyrazol-3-yl)phenyl] acetate?
The canonical SMILES for [4-fluoro-2-(2-phenylpyrazol-3-yl)phenyl] acetate is CC(=O)Oc1ccc(F)cc1-c1ccnn1-c1ccccc1.
What is the InChIKey of [4-fluoro-2-(2-phenylpyrazol-3-yl)phenyl] acetate?
The InChIKey is FMBSJGKYPDHBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2/c1-12(21)22-17-8-7-13(18)11-15(17)16-9-10-19-20(16)14-5-3-2-4-6-14/h2-11H,1H3.
What are the key properties of [4-fluoro-2-(2-phenylpyrazol-3-yl)phenyl] acetate?
[4-fluoro-2-(2-phenylpyrazol-3-yl)phenyl] acetate has a molecular weight of 296.30 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(2-phenylpyrazol-3-yl)phenyl] acetate is sourced from PubChem (CID 91987604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).