4-bromo-5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1H-pyrazole

C12H12BrFN2O2 — CID 22031377

IUPAC4-bromo-5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1H-pyrazole
SMILESCOCCOc1cc(F)ccc1-c1[nH]ncc1Br
InChIInChI=1S/C12H12BrFN2O2/c1-17-4-5-18-11-6-8(14)2-3-9(11)12-10(13)7-15-16-12/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyKXVZAHRCJNCZAU-UHFFFAOYSA-N
MW315.14 g/mol
LogP3.00
Rot. Bonds5

About 4-bromo-5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1H-pyrazole

4-bromo-5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1H-pyrazole (PubChem CID 22031377) has the molecular formula C12H12BrFN2O2 and a molecular weight of 315.14 g/mol. Its IUPAC name is 4-bromo-5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1H-pyrazole
PubChem CID22031377
Molecular FormulaC12H12BrFN2O2
Molecular Weight315.14 g/mol
Exact Mass314.01
IUPAC Name4-bromo-5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1H-pyrazole
SMILESCOCCOc1cc(F)ccc1-c1[nH]ncc1Br
InChIInChI=1S/C12H12BrFN2O2/c1-17-4-5-18-11-6-8(14)2-3-9(11)12-10(13)7-15-16-12/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyKXVZAHRCJNCZAU-UHFFFAOYSA-N
XLogP3.00
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1H-pyrazole?
The IUPAC name of 4-bromo-5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1H-pyrazole (CID 22031377) is 4-bromo-5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1H-pyrazole.
What is the SMILES notation for 4-bromo-5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1H-pyrazole?
The canonical SMILES for 4-bromo-5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1H-pyrazole is COCCOc1cc(F)ccc1-c1[nH]ncc1Br.
What is the InChIKey of 4-bromo-5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1H-pyrazole?
The InChIKey is KXVZAHRCJNCZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2/c1-17-4-5-18-11-6-8(14)2-3-9(11)12-10(13)7-15-16-12/h2-3,6-7H,4-5H2,1H3,(H,15,16).
What are the key properties of 4-bromo-5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1H-pyrazole?
4-bromo-5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1H-pyrazole has a molecular weight of 315.14 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1H-pyrazole is sourced from PubChem (CID 22031377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).