[2-(3,3-diethoxypropyl)pyrazol-3-yl]boronic acid

C10H19BN2O4 — CID 11379500

IUPAC[2-(3,3-diethoxypropyl)pyrazol-3-yl]boronic acid
SMILESCCOC(CCn1nccc1B(O)O)OCC
InChIInChI=1S/C10H19BN2O4/c1-3-16-10(17-4-2)6-8-13-9(11(14)15)5-7-12-13/h5,7,10,14-15H,3-4,6,8H2,1-2H3
InChIKeyRJFMXDJOXIDLBJ-UHFFFAOYSA-N
MW242.08 g/mol
LogP-0.65
Rot. Bonds8

About [2-(3,3-diethoxypropyl)pyrazol-3-yl]boronic acid

[2-(3,3-diethoxypropyl)pyrazol-3-yl]boronic acid (PubChem CID 11379500) has the molecular formula C10H19BN2O4 and a molecular weight of 242.08 g/mol. Its IUPAC name is [2-(3,3-diethoxypropyl)pyrazol-3-yl]boronic acid.

Molecular Properties

Compound Name[2-(3,3-diethoxypropyl)pyrazol-3-yl]boronic acid
PubChem CID11379500
Molecular FormulaC10H19BN2O4
Molecular Weight242.08 g/mol
Exact Mass242.14
IUPAC Name[2-(3,3-diethoxypropyl)pyrazol-3-yl]boronic acid
SMILESCCOC(CCn1nccc1B(O)O)OCC
InChIInChI=1S/C10H19BN2O4/c1-3-16-10(17-4-2)6-8-13-9(11(14)15)5-7-12-13/h5,7,10,14-15H,3-4,6,8H2,1-2H3
InChIKeyRJFMXDJOXIDLBJ-UHFFFAOYSA-N
XLogP-0.65
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.08
LogP ≤ 5-0.65
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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Related Compounds

1-(3,3-diethoxypropyl)-5-nitropyrazole
CID 133060796
[1-(3,3-diethoxypropyl)-3,5-dimethylpyrazol-4-yl]boronic acid
CID 11207943
2-ethoxy-1-(2-propylpyrazol-3-yl)butan-1-ol
CID 116710992
2-ethoxy-1-(2-propylpyrazol-3-yl)butan-1-one
CID 116707677
1-(3,3-diethoxypropyl)-2-methyl-2,3-dihydroindole
CID 63628082
2-ethoxy-1-(2-ethylpyrazol-3-yl)propan-1-one
CID 64540904
2-(4-amino-3-ethoxybutyl)pyridazin-3-one
CID 63070112
[2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazol-3-yl]boronic acid
CID 153446075
3,3-diethoxypropyl-[4-(3,3-diethoxypropylsilyl)phenyl]silane
CID 123620205
1-(3,3-diethoxypropyl)-3-ethylimidazol-2-one
CID 80580890
2-ethoxy-1-(2-methylpyrazol-3-yl)pentan-1-one
CID 116707780
4-(3,3-diethoxypropyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
CID 63748982

Frequently Asked Questions

What is the IUPAC name of [2-(3,3-diethoxypropyl)pyrazol-3-yl]boronic acid?
The IUPAC name of [2-(3,3-diethoxypropyl)pyrazol-3-yl]boronic acid (CID 11379500) is [2-(3,3-diethoxypropyl)pyrazol-3-yl]boronic acid.
What is the SMILES notation for [2-(3,3-diethoxypropyl)pyrazol-3-yl]boronic acid?
The canonical SMILES for [2-(3,3-diethoxypropyl)pyrazol-3-yl]boronic acid is CCOC(CCn1nccc1B(O)O)OCC.
What is the InChIKey of [2-(3,3-diethoxypropyl)pyrazol-3-yl]boronic acid?
The InChIKey is RJFMXDJOXIDLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BN2O4/c1-3-16-10(17-4-2)6-8-13-9(11(14)15)5-7-12-13/h5,7,10,14-15H,3-4,6,8H2,1-2H3.
What are the key properties of [2-(3,3-diethoxypropyl)pyrazol-3-yl]boronic acid?
[2-(3,3-diethoxypropyl)pyrazol-3-yl]boronic acid has a molecular weight of 242.08 g/mol, XLogP of -0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,3-diethoxypropyl)pyrazol-3-yl]boronic acid is sourced from PubChem (CID 11379500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).