[3-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid

C13H16BFN2O3 — CID 81332077

IUPAC[3-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid
SMILESCCn1nc(C)cc1COc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C13H16BFN2O3/c1-3-17-12(4-9(2)16-17)8-20-13-6-10(14(18)19)5-11(15)7-13/h4-7,18-19H,3,8H2,1-2H3
InChIKeyFUVWLAXRCMXFEI-UHFFFAOYSA-N
MW278.09 g/mol
LogP0.61
Rot. Bonds5

About [3-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid

[3-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid (PubChem CID 81332077) has the molecular formula C13H16BFN2O3 and a molecular weight of 278.09 g/mol. Its IUPAC name is [3-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid
PubChem CID81332077
Molecular FormulaC13H16BFN2O3
Molecular Weight278.09 g/mol
Exact Mass278.12
IUPAC Name[3-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid
SMILESCCn1nc(C)cc1COc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C13H16BFN2O3/c1-3-17-12(4-9(2)16-17)8-20-13-6-10(14(18)19)5-11(15)7-13/h4-7,18-19H,3,8H2,1-2H3
InChIKeyFUVWLAXRCMXFEI-UHFFFAOYSA-N
XLogP0.61
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid?
The IUPAC name of [3-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid (CID 81332077) is [3-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid.
What is the SMILES notation for [3-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid?
The canonical SMILES for [3-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid is CCn1nc(C)cc1COc1cc(F)cc(B(O)O)c1.
What is the InChIKey of [3-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid?
The InChIKey is FUVWLAXRCMXFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BFN2O3/c1-3-17-12(4-9(2)16-17)8-20-13-6-10(14(18)19)5-11(15)7-13/h4-7,18-19H,3,8H2,1-2H3.
What are the key properties of [3-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid?
[3-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid has a molecular weight of 278.09 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid is sourced from PubChem (CID 81332077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).