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

C14H25BrN2O3 — CID 79496348

IUPAC3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-ol
SMILESCCOC(OCC)C(O)Cc1c(Br)c(CC)nn1CC
InChIInChI=1S/C14H25BrN2O3/c1-5-10-13(15)11(17(6-2)16-10)9-12(18)14(19-7-3)20-8-4/h12,14,18H,5-9H2,1-4H3
InChIKeyVDDOEOXYGUDRON-UHFFFAOYSA-N
MW349.27 g/mol
LogP2.53
Rot. Bonds9

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

3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-ol (PubChem CID 79496348) has the molecular formula C14H25BrN2O3 and a molecular weight of 349.27 g/mol. Its IUPAC name is 3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-ol.

Molecular Properties

Compound Name3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-ol
PubChem CID79496348
Molecular FormulaC14H25BrN2O3
Molecular Weight349.27 g/mol
Exact Mass348.10
IUPAC Name3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-ol
SMILESCCOC(OCC)C(O)Cc1c(Br)c(CC)nn1CC
InChIInChI=1S/C14H25BrN2O3/c1-5-10-13(15)11(17(6-2)16-10)9-12(18)14(19-7-3)20-8-4/h12,14,18H,5-9H2,1-4H3
InChIKeyVDDOEOXYGUDRON-UHFFFAOYSA-N
XLogP2.53
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol
CID 103459826
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CID 116502490
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713159
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 105109407
3-(4-bromo-1,3-diethylpyrazol-5-yl)-1-cyclopropyl-1-methoxypropan-2-ol
CID 116712576
[1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethoxyhexan-2-yl]hydrazine
CID 105271494
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(1-ethoxycyclopentyl)ethanol
CID 116753161
4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole
CID 66033443
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethoxy-3-methylbutan-2-amine
CID 116726183
[3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-dimethoxypropan-2-yl]hydrazine
CID 105246129
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(1-methylimidazol-4-yl)ethanol
CID 107978492
3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-dimethoxy-N-propylpropan-2-amine
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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-ol?
The IUPAC name of 3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-ol (CID 79496348) is 3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-ol.
What is the SMILES notation for 3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-ol?
The canonical SMILES for 3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-ol is CCOC(OCC)C(O)Cc1c(Br)c(CC)nn1CC.
What is the InChIKey of 3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-ol?
The InChIKey is VDDOEOXYGUDRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN2O3/c1-5-10-13(15)11(17(6-2)16-10)9-12(18)14(19-7-3)20-8-4/h12,14,18H,5-9H2,1-4H3.
What are the key properties of 3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-ol?
3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-ol has a molecular weight of 349.27 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-ol is sourced from PubChem (CID 79496348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).