ethyl 2-methyl-6-methylideneboranylpyrazolo[1,5-a]pyrimidine-3-carboxylate

C11H12BN3O2 — CID 163717339

IUPACethyl 2-methyl-6-methylideneboranylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESC=Bc1cnc2c(C(=O)OCC)c(C)nn2c1
InChIInChI=1S/C11H12BN3O2/c1-4-17-11(16)9-7(2)14-15-6-8(12-3)5-13-10(9)15/h5-6H,3-4H2,1-2H3
InChIKeyKOMYXIUXNXEEBI-UHFFFAOYSA-N
MW229.05 g/mol
LogP-0.02
Rot. Bonds3

About ethyl 2-methyl-6-methylideneboranylpyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 2-methyl-6-methylideneboranylpyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 163717339) has the molecular formula C11H12BN3O2 and a molecular weight of 229.05 g/mol. Its IUPAC name is ethyl 2-methyl-6-methylideneboranylpyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-6-methylideneboranylpyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID163717339
Molecular FormulaC11H12BN3O2
Molecular Weight229.05 g/mol
Exact Mass229.10
IUPAC Nameethyl 2-methyl-6-methylideneboranylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESC=Bc1cnc2c(C(=O)OCC)c(C)nn2c1
InChIInChI=1S/C11H12BN3O2/c1-4-17-11(16)9-7(2)14-15-6-8(12-3)5-13-10(9)15/h5-6H,3-4H2,1-2H3
InChIKeyKOMYXIUXNXEEBI-UHFFFAOYSA-N
XLogP-0.02
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.05
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 2-methyl-6-methylideneboranylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-6-methylideneboranylpyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 163717339) is ethyl 2-methyl-6-methylideneboranylpyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-6-methylideneboranylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-6-methylideneboranylpyrazolo[1,5-a]pyrimidine-3-carboxylate is C=Bc1cnc2c(C(=O)OCC)c(C)nn2c1.
What is the InChIKey of ethyl 2-methyl-6-methylideneboranylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is KOMYXIUXNXEEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BN3O2/c1-4-17-11(16)9-7(2)14-15-6-8(12-3)5-13-10(9)15/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 2-methyl-6-methylideneboranylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 2-methyl-6-methylideneboranylpyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 229.05 g/mol, XLogP of -0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-6-methylideneboranylpyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 163717339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).