(1S)-1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]ethanol

C13H14BrFN2O — CID 78941337

IUPAC(1S)-1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]ethanol
SMILESCc1nn(-c2ccc(F)cc2[C@H](C)O)c(C)c1Br
InChIInChI=1S/C13H14BrFN2O/c1-7-13(14)8(2)17(16-7)12-5-4-10(15)6-11(12)9(3)18/h4-6,9,18H,1-3H3/t9-/m0/s1
InChIKeyZOYOBGLKLBURBO-VIFPVBQESA-N
MW313.17 g/mol
LogP3.44
Rot. Bonds2

About (1S)-1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]ethanol

(1S)-1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]ethanol (PubChem CID 78941337) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is (1S)-1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]ethanol
PubChem CID78941337
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC Name(1S)-1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]ethanol
SMILESCc1nn(-c2ccc(F)cc2[C@H](C)O)c(C)c1Br
InChIInChI=1S/C13H14BrFN2O/c1-7-13(14)8(2)17(16-7)12-5-4-10(15)6-11(12)9(3)18/h4-6,9,18H,1-3H3/t9-/m0/s1
InChIKeyZOYOBGLKLBURBO-VIFPVBQESA-N
XLogP3.44
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]ethanol?
The IUPAC name of (1S)-1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]ethanol (CID 78941337) is (1S)-1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]ethanol.
What is the SMILES notation for (1S)-1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]ethanol?
The canonical SMILES for (1S)-1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]ethanol is Cc1nn(-c2ccc(F)cc2[C@H](C)O)c(C)c1Br.
What is the InChIKey of (1S)-1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]ethanol?
The InChIKey is ZOYOBGLKLBURBO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14BrFN2O/c1-7-13(14)8(2)17(16-7)12-5-4-10(15)6-11(12)9(3)18/h4-6,9,18H,1-3H3/t9-/m0/s1.
What are the key properties of (1S)-1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]ethanol?
(1S)-1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]ethanol has a molecular weight of 313.17 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]ethanol is sourced from PubChem (CID 78941337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).