4-[bromo(oxolan-2-yl)methyl]-5-fluoro-1-phenylpyrazole

C14H14BrFN2O — CID 114244164

IUPAC4-[bromo(oxolan-2-yl)methyl]-5-fluoro-1-phenylpyrazole
SMILESFc1c(C(Br)C2CCCO2)cnn1-c1ccccc1
InChIInChI=1S/C14H14BrFN2O/c15-13(12-7-4-8-19-12)11-9-17-18(14(11)16)10-5-2-1-3-6-10/h1-3,5-6,9,12-13H,4,7-8H2
InChIKeyFGPZYFMKHNKMJK-UHFFFAOYSA-N
MW325.18 g/mol
LogP3.63
Rot. Bonds3

About 4-[bromo(oxolan-2-yl)methyl]-5-fluoro-1-phenylpyrazole

4-[bromo(oxolan-2-yl)methyl]-5-fluoro-1-phenylpyrazole (PubChem CID 114244164) has the molecular formula C14H14BrFN2O and a molecular weight of 325.18 g/mol. Its IUPAC name is 4-[bromo(oxolan-2-yl)methyl]-5-fluoro-1-phenylpyrazole.

Molecular Properties

Compound Name4-[bromo(oxolan-2-yl)methyl]-5-fluoro-1-phenylpyrazole
PubChem CID114244164
Molecular FormulaC14H14BrFN2O
Molecular Weight325.18 g/mol
Exact Mass324.03
IUPAC Name4-[bromo(oxolan-2-yl)methyl]-5-fluoro-1-phenylpyrazole
SMILESFc1c(C(Br)C2CCCO2)cnn1-c1ccccc1
InChIInChI=1S/C14H14BrFN2O/c15-13(12-7-4-8-19-12)11-9-17-18(14(11)16)10-5-2-1-3-6-10/h1-3,5-6,9,12-13H,4,7-8H2
InChIKeyFGPZYFMKHNKMJK-UHFFFAOYSA-N
XLogP3.63
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bromo(oxolan-2-yl)methyl]-5-fluoro-1-phenylpyrazole?
The IUPAC name of 4-[bromo(oxolan-2-yl)methyl]-5-fluoro-1-phenylpyrazole (CID 114244164) is 4-[bromo(oxolan-2-yl)methyl]-5-fluoro-1-phenylpyrazole.
What is the SMILES notation for 4-[bromo(oxolan-2-yl)methyl]-5-fluoro-1-phenylpyrazole?
The canonical SMILES for 4-[bromo(oxolan-2-yl)methyl]-5-fluoro-1-phenylpyrazole is Fc1c(C(Br)C2CCCO2)cnn1-c1ccccc1.
What is the InChIKey of 4-[bromo(oxolan-2-yl)methyl]-5-fluoro-1-phenylpyrazole?
The InChIKey is FGPZYFMKHNKMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O/c15-13(12-7-4-8-19-12)11-9-17-18(14(11)16)10-5-2-1-3-6-10/h1-3,5-6,9,12-13H,4,7-8H2.
What are the key properties of 4-[bromo(oxolan-2-yl)methyl]-5-fluoro-1-phenylpyrazole?
4-[bromo(oxolan-2-yl)methyl]-5-fluoro-1-phenylpyrazole has a molecular weight of 325.18 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo(oxolan-2-yl)methyl]-5-fluoro-1-phenylpyrazole is sourced from PubChem (CID 114244164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).