2-[4-amino-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]ethanol

C10H18BN3O3 — CID 68547617

IUPAC2-[4-amino-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]ethanol
SMILESCC1(C)COB(c2c(N)cnn2CCO)OC1
InChIInChI=1S/C10H18BN3O3/c1-10(2)6-16-11(17-7-10)9-8(12)5-13-14(9)3-4-15/h5,15H,3-4,6-7,12H2,1-2H3
InChIKeyQQWWSNDZHXTKDE-UHFFFAOYSA-N
MW239.08 g/mol
LogP-0.77
Rot. Bonds3

About 2-[4-amino-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]ethanol

2-[4-amino-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]ethanol (PubChem CID 68547617) has the molecular formula C10H18BN3O3 and a molecular weight of 239.08 g/mol. Its IUPAC name is 2-[4-amino-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-amino-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]ethanol
PubChem CID68547617
Molecular FormulaC10H18BN3O3
Molecular Weight239.08 g/mol
Exact Mass239.14
IUPAC Name2-[4-amino-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]ethanol
SMILESCC1(C)COB(c2c(N)cnn2CCO)OC1
InChIInChI=1S/C10H18BN3O3/c1-10(2)6-16-11(17-7-10)9-8(12)5-13-14(9)3-4-15/h5,15H,3-4,6-7,12H2,1-2H3
InChIKeyQQWWSNDZHXTKDE-UHFFFAOYSA-N
XLogP-0.77
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.08
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-amino-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]ethanol (CID 68547617) is 2-[4-amino-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-amino-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-amino-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]ethanol is CC1(C)COB(c2c(N)cnn2CCO)OC1.
What is the InChIKey of 2-[4-amino-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]ethanol?
The InChIKey is QQWWSNDZHXTKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BN3O3/c1-10(2)6-16-11(17-7-10)9-8(12)5-13-14(9)3-4-15/h5,15H,3-4,6-7,12H2,1-2H3.
What are the key properties of 2-[4-amino-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]ethanol?
2-[4-amino-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]ethanol has a molecular weight of 239.08 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]ethanol is sourced from PubChem (CID 68547617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).