2-(3-bromo-4-fluorophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol

C16H20BrFN2O — CID 83090874

IUPAC2-(3-bromo-4-fluorophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol
SMILESCn1cc(C(O)Cc2ccc(F)c(Br)c2)c(C(C)(C)C)n1
InChIInChI=1S/C16H20BrFN2O/c1-16(2,3)15-11(9-20(4)19-15)14(21)8-10-5-6-13(18)12(17)7-10/h5-7,9,14,21H,8H2,1-4H3
InChIKeyHJAJXYLGVGNLCD-UHFFFAOYSA-N
MW355.25 g/mol
LogP3.90
Rot. Bonds3

About 2-(3-bromo-4-fluorophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol

2-(3-bromo-4-fluorophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol (PubChem CID 83090874) has the molecular formula C16H20BrFN2O and a molecular weight of 355.25 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol
PubChem CID83090874
Molecular FormulaC16H20BrFN2O
Molecular Weight355.25 g/mol
Exact Mass354.07
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol
SMILESCn1cc(C(O)Cc2ccc(F)c(Br)c2)c(C(C)(C)C)n1
InChIInChI=1S/C16H20BrFN2O/c1-16(2,3)15-11(9-20(4)19-15)14(21)8-10-5-6-13(18)12(17)7-10/h5-7,9,14,21H,8H2,1-4H3
InChIKeyHJAJXYLGVGNLCD-UHFFFAOYSA-N
XLogP3.90
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 53.90
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-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol (CID 83090874) is 2-(3-bromo-4-fluorophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol is Cn1cc(C(O)Cc2ccc(F)c(Br)c2)c(C(C)(C)C)n1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol?
The InChIKey is HJAJXYLGVGNLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2O/c1-16(2,3)15-11(9-20(4)19-15)14(21)8-10-5-6-13(18)12(17)7-10/h5-7,9,14,21H,8H2,1-4H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol?
2-(3-bromo-4-fluorophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol has a molecular weight of 355.25 g/mol, XLogP of 3.90, 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-(3-tert-butyl-1-methylpyrazol-4-yl)ethanol is sourced from PubChem (CID 83090874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).