2-(2-bromo-3-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol

C14H16BrFN2O — CID 105118389

IUPAC2-(2-bromo-3-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol
SMILESCc1nn(C)c(C)c1C(O)Cc1cccc(F)c1Br
InChIInChI=1S/C14H16BrFN2O/c1-8-13(9(2)18(3)17-8)12(19)7-10-5-4-6-11(16)14(10)15/h4-6,12,19H,7H2,1-3H3
InChIKeyKMVYQVRMISKRNG-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.21
Rot. Bonds3

About 2-(2-bromo-3-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol

2-(2-bromo-3-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol (PubChem CID 105118389) has the molecular formula C14H16BrFN2O and a molecular weight of 327.20 g/mol. Its IUPAC name is 2-(2-bromo-3-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol.

Molecular Properties

Compound Name2-(2-bromo-3-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol
PubChem CID105118389
Molecular FormulaC14H16BrFN2O
Molecular Weight327.20 g/mol
Exact Mass326.04
IUPAC Name2-(2-bromo-3-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol
SMILESCc1nn(C)c(C)c1C(O)Cc1cccc(F)c1Br
InChIInChI=1S/C14H16BrFN2O/c1-8-13(9(2)18(3)17-8)12(19)7-10-5-4-6-11(16)14(10)15/h4-6,12,19H,7H2,1-3H3
InChIKeyKMVYQVRMISKRNG-UHFFFAOYSA-N
XLogP3.21
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol?
The IUPAC name of 2-(2-bromo-3-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol (CID 105118389) is 2-(2-bromo-3-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol.
What is the SMILES notation for 2-(2-bromo-3-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol?
The canonical SMILES for 2-(2-bromo-3-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol is Cc1nn(C)c(C)c1C(O)Cc1cccc(F)c1Br.
What is the InChIKey of 2-(2-bromo-3-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol?
The InChIKey is KMVYQVRMISKRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O/c1-8-13(9(2)18(3)17-8)12(19)7-10-5-4-6-11(16)14(10)15/h4-6,12,19H,7H2,1-3H3.
What are the key properties of 2-(2-bromo-3-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol?
2-(2-bromo-3-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol has a molecular weight of 327.20 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol is sourced from PubChem (CID 105118389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).