[1-(3,3-diethoxypropyl)-3,5-dimethylpyrazol-4-yl]boronic acid

C12H23BN2O4 — CID 11207943

IUPAC[1-(3,3-diethoxypropyl)-3,5-dimethylpyrazol-4-yl]boronic acid
SMILESCCOC(CCn1nc(C)c(B(O)O)c1C)OCC
InChIInChI=1S/C12H23BN2O4/c1-5-18-11(19-6-2)7-8-15-10(4)12(13(16)17)9(3)14-15/h11,16-17H,5-8H2,1-4H3
InChIKeyFXHLGKFDZLPRSQ-UHFFFAOYSA-N
MW270.14 g/mol
LogP-0.03
Rot. Bonds8

About [1-(3,3-diethoxypropyl)-3,5-dimethylpyrazol-4-yl]boronic acid

[1-(3,3-diethoxypropyl)-3,5-dimethylpyrazol-4-yl]boronic acid (PubChem CID 11207943) has the molecular formula C12H23BN2O4 and a molecular weight of 270.14 g/mol. Its IUPAC name is [1-(3,3-diethoxypropyl)-3,5-dimethylpyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-(3,3-diethoxypropyl)-3,5-dimethylpyrazol-4-yl]boronic acid
PubChem CID11207943
Molecular FormulaC12H23BN2O4
Molecular Weight270.14 g/mol
Exact Mass270.18
IUPAC Name[1-(3,3-diethoxypropyl)-3,5-dimethylpyrazol-4-yl]boronic acid
SMILESCCOC(CCn1nc(C)c(B(O)O)c1C)OCC
InChIInChI=1S/C12H23BN2O4/c1-5-18-11(19-6-2)7-8-15-10(4)12(13(16)17)9(3)14-15/h11,16-17H,5-8H2,1-4H3
InChIKeyFXHLGKFDZLPRSQ-UHFFFAOYSA-N
XLogP-0.03
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.14
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3,3-diethoxypropyl)-3,5-dimethylpyrazol-4-yl]boronic acid?
The IUPAC name of [1-(3,3-diethoxypropyl)-3,5-dimethylpyrazol-4-yl]boronic acid (CID 11207943) is [1-(3,3-diethoxypropyl)-3,5-dimethylpyrazol-4-yl]boronic acid.
What is the SMILES notation for [1-(3,3-diethoxypropyl)-3,5-dimethylpyrazol-4-yl]boronic acid?
The canonical SMILES for [1-(3,3-diethoxypropyl)-3,5-dimethylpyrazol-4-yl]boronic acid is CCOC(CCn1nc(C)c(B(O)O)c1C)OCC.
What is the InChIKey of [1-(3,3-diethoxypropyl)-3,5-dimethylpyrazol-4-yl]boronic acid?
The InChIKey is FXHLGKFDZLPRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BN2O4/c1-5-18-11(19-6-2)7-8-15-10(4)12(13(16)17)9(3)14-15/h11,16-17H,5-8H2,1-4H3.
What are the key properties of [1-(3,3-diethoxypropyl)-3,5-dimethylpyrazol-4-yl]boronic acid?
[1-(3,3-diethoxypropyl)-3,5-dimethylpyrazol-4-yl]boronic acid has a molecular weight of 270.14 g/mol, XLogP of -0.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,3-diethoxypropyl)-3,5-dimethylpyrazol-4-yl]boronic acid is sourced from PubChem (CID 11207943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).