1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-ol

C12H18BrF3N2O — CID 79954602

IUPAC1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-ol
SMILESCCc1nn(CC)c(CC(O)CCC(F)(F)F)c1Br
InChIInChI=1S/C12H18BrF3N2O/c1-3-9-11(13)10(18(4-2)17-9)7-8(19)5-6-12(14,15)16/h8,19H,3-7H2,1-2H3
InChIKeyDXJOAKJYLACANO-UHFFFAOYSA-N
MW343.19 g/mol
LogP3.47
Rot. Bonds6

About 1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-ol

1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-ol (PubChem CID 79954602) has the molecular formula C12H18BrF3N2O and a molecular weight of 343.19 g/mol. Its IUPAC name is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-ol
PubChem CID79954602
Molecular FormulaC12H18BrF3N2O
Molecular Weight343.19 g/mol
Exact Mass342.06
IUPAC Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-ol
SMILESCCc1nn(CC)c(CC(O)CCC(F)(F)F)c1Br
InChIInChI=1S/C12H18BrF3N2O/c1-3-9-11(13)10(18(4-2)17-9)7-8(19)5-6-12(14,15)16/h8,19H,3-7H2,1-2H3
InChIKeyDXJOAKJYLACANO-UHFFFAOYSA-N
XLogP3.47
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-ol?
The IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-ol (CID 79954602) is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-ol.
What is the SMILES notation for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-ol?
The canonical SMILES for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-ol is CCc1nn(CC)c(CC(O)CCC(F)(F)F)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-ol?
The InChIKey is DXJOAKJYLACANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrF3N2O/c1-3-9-11(13)10(18(4-2)17-9)7-8(19)5-6-12(14,15)16/h8,19H,3-7H2,1-2H3.
What are the key properties of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-ol?
1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-ol has a molecular weight of 343.19 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-ol is sourced from PubChem (CID 79954602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).