2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde

C13H16BN3O3 — CID 153332175

IUPAC2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde
SMILESCC1(C)OB(c2cc3nc(C=O)ccn3n2)OC1(C)C
InChIInChI=1S/C13H16BN3O3/c1-12(2)13(3,4)20-14(19-12)10-7-11-15-9(8-18)5-6-17(11)16-10/h5-8H,1-4H3
InChIKeyIQHBTABKOOEOKN-UHFFFAOYSA-N
MW273.10 g/mol
LogP0.84
Rot. Bonds2

About 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde (PubChem CID 153332175) has the molecular formula C13H16BN3O3 and a molecular weight of 273.10 g/mol. Its IUPAC name is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde
PubChem CID153332175
Molecular FormulaC13H16BN3O3
Molecular Weight273.10 g/mol
Exact Mass273.13
IUPAC Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde
SMILESCC1(C)OB(c2cc3nc(C=O)ccn3n2)OC1(C)C
InChIInChI=1S/C13H16BN3O3/c1-12(2)13(3,4)20-14(19-12)10-7-11-15-9(8-18)5-6-17(11)16-10/h5-8H,1-4H3
InChIKeyIQHBTABKOOEOKN-UHFFFAOYSA-N
XLogP0.84
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.10
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde (CID 153332175) is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde is CC1(C)OB(c2cc3nc(C=O)ccn3n2)OC1(C)C.
What is the InChIKey of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde?
The InChIKey is IQHBTABKOOEOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BN3O3/c1-12(2)13(3,4)20-14(19-12)10-7-11-15-9(8-18)5-6-17(11)16-10/h5-8H,1-4H3.
What are the key properties of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde?
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde has a molecular weight of 273.10 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 153332175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).