2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanol

C13H14BrFN2O — CID 83090909

IUPAC2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanol
SMILESCc1nn(C)cc1C(O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFN2O/c1-8-10(7-17(2)16-8)13(18)6-9-3-4-12(15)11(14)5-9/h3-5,7,13,18H,6H2,1-2H3
InChIKeyMJUPUOWFIOIJGL-UHFFFAOYSA-N
MW313.17 g/mol
LogP2.91
Rot. Bonds3

About 2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanol

2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanol (PubChem CID 83090909) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanol.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanol
PubChem CID83090909
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanol
SMILESCc1nn(C)cc1C(O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFN2O/c1-8-10(7-17(2)16-8)13(18)6-9-3-4-12(15)11(14)5-9/h3-5,7,13,18H,6H2,1-2H3
InChIKeyMJUPUOWFIOIJGL-UHFFFAOYSA-N
XLogP2.91
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanol?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanol (CID 83090909) is 2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanol.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanol?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanol is Cc1nn(C)cc1C(O)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanol?
The InChIKey is MJUPUOWFIOIJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O/c1-8-10(7-17(2)16-8)13(18)6-9-3-4-12(15)11(14)5-9/h3-5,7,13,18H,6H2,1-2H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanol?
2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanol has a molecular weight of 313.17 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanol is sourced from PubChem (CID 83090909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).