1-(4-bromo-1-methylpyrazol-3-yl)-2,2,2-trifluoroethanol

C6H6BrF3N2O — CID 90177890

IUPAC1-(4-bromo-1-methylpyrazol-3-yl)-2,2,2-trifluoroethanol
SMILESCn1cc(Br)c(C(O)C(F)(F)F)n1
InChIInChI=1S/C6H6BrF3N2O/c1-12-2-3(7)4(11-12)5(13)6(8,9)10/h2,5,13H,1H3
InChIKeyWRAAQYKAXNXDEW-UHFFFAOYSA-N
MW259.03 g/mol
LogP1.78
Rot. Bonds1

About 1-(4-bromo-1-methylpyrazol-3-yl)-2,2,2-trifluoroethanol

1-(4-bromo-1-methylpyrazol-3-yl)-2,2,2-trifluoroethanol (PubChem CID 90177890) has the molecular formula C6H6BrF3N2O and a molecular weight of 259.03 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-3-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-3-yl)-2,2,2-trifluoroethanol
PubChem CID90177890
Molecular FormulaC6H6BrF3N2O
Molecular Weight259.03 g/mol
Exact Mass257.96
IUPAC Name1-(4-bromo-1-methylpyrazol-3-yl)-2,2,2-trifluoroethanol
SMILESCn1cc(Br)c(C(O)C(F)(F)F)n1
InChIInChI=1S/C6H6BrF3N2O/c1-12-2-3(7)4(11-12)5(13)6(8,9)10/h2,5,13H,1H3
InChIKeyWRAAQYKAXNXDEW-UHFFFAOYSA-N
XLogP1.78
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.03
LogP ≤ 51.78
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-methylpyrazol-3-yl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-3-yl)-2,2,2-trifluoroethanol (CID 90177890) is 1-(4-bromo-1-methylpyrazol-3-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-3-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-3-yl)-2,2,2-trifluoroethanol is Cn1cc(Br)c(C(O)C(F)(F)F)n1.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-3-yl)-2,2,2-trifluoroethanol?
The InChIKey is WRAAQYKAXNXDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF3N2O/c1-12-2-3(7)4(11-12)5(13)6(8,9)10/h2,5,13H,1H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-3-yl)-2,2,2-trifluoroethanol?
1-(4-bromo-1-methylpyrazol-3-yl)-2,2,2-trifluoroethanol has a molecular weight of 259.03 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-3-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 90177890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).