[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]-methoxymethanol

C8H11BrF2N2O2 — CID 123197087

IUPAC[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]-methoxymethanol
SMILESCOC(O)c1c(Br)c(C)nn1CC(F)F
InChIInChI=1S/C8H11BrF2N2O2/c1-4-6(9)7(8(14)15-2)13(12-4)3-5(10)11/h5,8,14H,3H2,1-2H3
InChIKeyWASAACXCEQTBJI-UHFFFAOYSA-N
MW285.09 g/mol
LogP1.86
Rot. Bonds4

About [4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]-methoxymethanol

[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]-methoxymethanol (PubChem CID 123197087) has the molecular formula C8H11BrF2N2O2 and a molecular weight of 285.09 g/mol. Its IUPAC name is [4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]-methoxymethanol.

Molecular Properties

Compound Name[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]-methoxymethanol
PubChem CID123197087
Molecular FormulaC8H11BrF2N2O2
Molecular Weight285.09 g/mol
Exact Mass284.00
IUPAC Name[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]-methoxymethanol
SMILESCOC(O)c1c(Br)c(C)nn1CC(F)F
InChIInChI=1S/C8H11BrF2N2O2/c1-4-6(9)7(8(14)15-2)13(12-4)3-5(10)11/h5,8,14H,3H2,1-2H3
InChIKeyWASAACXCEQTBJI-UHFFFAOYSA-N
XLogP1.86
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]-methoxymethanol?
The IUPAC name of [4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]-methoxymethanol (CID 123197087) is [4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]-methoxymethanol.
What is the SMILES notation for [4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]-methoxymethanol?
The canonical SMILES for [4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]-methoxymethanol is COC(O)c1c(Br)c(C)nn1CC(F)F.
What is the InChIKey of [4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]-methoxymethanol?
The InChIKey is WASAACXCEQTBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrF2N2O2/c1-4-6(9)7(8(14)15-2)13(12-4)3-5(10)11/h5,8,14H,3H2,1-2H3.
What are the key properties of [4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]-methoxymethanol?
[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]-methoxymethanol has a molecular weight of 285.09 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]-methoxymethanol is sourced from PubChem (CID 123197087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).