(4-bromo-1,5-dimethylpyrazol-3-yl)-ethoxymethanol

C8H13BrN2O2 — CID 167040438

IUPAC(4-bromo-1,5-dimethylpyrazol-3-yl)-ethoxymethanol
SMILESCCOC(O)c1nn(C)c(C)c1Br
InChIInChI=1S/C8H13BrN2O2/c1-4-13-8(12)7-6(9)5(2)11(3)10-7/h8,12H,4H2,1-3H3
InChIKeyOEPYABMTQDQOCV-UHFFFAOYSA-N
MW249.11 g/mol
LogP1.52
Rot. Bonds3

About (4-bromo-1,5-dimethylpyrazol-3-yl)-ethoxymethanol

(4-bromo-1,5-dimethylpyrazol-3-yl)-ethoxymethanol (PubChem CID 167040438) has the molecular formula C8H13BrN2O2 and a molecular weight of 249.11 g/mol. Its IUPAC name is (4-bromo-1,5-dimethylpyrazol-3-yl)-ethoxymethanol.

Molecular Properties

Compound Name(4-bromo-1,5-dimethylpyrazol-3-yl)-ethoxymethanol
PubChem CID167040438
Molecular FormulaC8H13BrN2O2
Molecular Weight249.11 g/mol
Exact Mass248.02
IUPAC Name(4-bromo-1,5-dimethylpyrazol-3-yl)-ethoxymethanol
SMILESCCOC(O)c1nn(C)c(C)c1Br
InChIInChI=1S/C8H13BrN2O2/c1-4-13-8(12)7-6(9)5(2)11(3)10-7/h8,12H,4H2,1-3H3
InChIKeyOEPYABMTQDQOCV-UHFFFAOYSA-N
XLogP1.52
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 51.52
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-1,5-dimethylpyrazol-3-yl)-ethoxymethanol?
The IUPAC name of (4-bromo-1,5-dimethylpyrazol-3-yl)-ethoxymethanol (CID 167040438) is (4-bromo-1,5-dimethylpyrazol-3-yl)-ethoxymethanol.
What is the SMILES notation for (4-bromo-1,5-dimethylpyrazol-3-yl)-ethoxymethanol?
The canonical SMILES for (4-bromo-1,5-dimethylpyrazol-3-yl)-ethoxymethanol is CCOC(O)c1nn(C)c(C)c1Br.
What is the InChIKey of (4-bromo-1,5-dimethylpyrazol-3-yl)-ethoxymethanol?
The InChIKey is OEPYABMTQDQOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2O2/c1-4-13-8(12)7-6(9)5(2)11(3)10-7/h8,12H,4H2,1-3H3.
What are the key properties of (4-bromo-1,5-dimethylpyrazol-3-yl)-ethoxymethanol?
(4-bromo-1,5-dimethylpyrazol-3-yl)-ethoxymethanol has a molecular weight of 249.11 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1,5-dimethylpyrazol-3-yl)-ethoxymethanol is sourced from PubChem (CID 167040438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).