4-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazole

C14H14BrFN2O — CID 169231441

IUPAC4-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazole
SMILESFc1ccc(-c2nn(C3CCCCO3)cc2Br)cc1
InChIInChI=1S/C14H14BrFN2O/c15-12-9-18(13-3-1-2-8-19-13)17-14(12)10-4-6-11(16)7-5-10/h4-7,9,13H,1-3,8H2
InChIKeyJFXHKMYAYIISNP-UHFFFAOYSA-N
MW325.18 g/mol
LogP4.15
Rot. Bonds2

About 4-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazole

4-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazole (PubChem CID 169231441) has the molecular formula C14H14BrFN2O and a molecular weight of 325.18 g/mol. Its IUPAC name is 4-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name4-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazole
PubChem CID169231441
Molecular FormulaC14H14BrFN2O
Molecular Weight325.18 g/mol
Exact Mass324.03
IUPAC Name4-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazole
SMILESFc1ccc(-c2nn(C3CCCCO3)cc2Br)cc1
InChIInChI=1S/C14H14BrFN2O/c15-12-9-18(13-3-1-2-8-19-13)17-14(12)10-4-6-11(16)7-5-10/h4-7,9,13H,1-3,8H2
InChIKeyJFXHKMYAYIISNP-UHFFFAOYSA-N
XLogP4.15
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]pyridine
CID 67107099
4,5-bis(4-fluorophenyl)-1-(oxan-2-yl)imidazole
CID 13050566
4-bromo-1-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)pyrazole
CID 67074208
4-fluoro-3-methyl-1-(oxan-2-yl)pyrazole
CID 164762772
3-bromo-1-(oxan-2-yl)pyrazol-4-amine
CID 130133317
5-bromo-4-methyl-2-[(2S)-oxan-2-yl]indazole
CID 97052372
3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(2-phenylethynyl)indazole
CID 22480208
6-(bromomethyl)-4-(4-fluorophenyl)-2-(oxan-2-yl)pyridazin-3-one
CID 86715225
2-bromo-5-[1-(oxan-2-yl)pyrazol-3-yl]aniline
CID 169085949
4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]benzoic acid
CID 22480234
3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-methyl-1-(oxan-2-yl)pyrazol-4-amine
CID 154998794
4-bromo-5-chloro-6-fluoro-7-methyl-2-(oxan-2-yl)indazole;ethane
CID 163220520

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazole?
The IUPAC name of 4-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazole (CID 169231441) is 4-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 4-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 4-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazole is Fc1ccc(-c2nn(C3CCCCO3)cc2Br)cc1.
What is the InChIKey of 4-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazole?
The InChIKey is JFXHKMYAYIISNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O/c15-12-9-18(13-3-1-2-8-19-13)17-14(12)10-4-6-11(16)7-5-10/h4-7,9,13H,1-3,8H2.
What are the key properties of 4-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazole?
4-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazole has a molecular weight of 325.18 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 169231441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).