ethane;1-ethyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]pyrazine

C18H29BN2O2 — CID 178050988

IUPACethane;1-ethyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]pyrazine
SMILESCC.CCc1nc(C)cn2cc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C16H23BN2O2.C2H6/c1-7-13-14-8-12(10-19(14)9-11(2)18-13)17-20-15(3,4)16(5,6)21-17;1-2/h8-10H,7H2,1-6H3;1-2H3
InChIKeyJMJYTQCTNCRKRW-UHFFFAOYSA-N
MW316.25 g/mol
LogP3.53
Rot. Bonds2

About ethane;1-ethyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]pyrazine

ethane;1-ethyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]pyrazine (PubChem CID 178050988) has the molecular formula C18H29BN2O2 and a molecular weight of 316.25 g/mol. Its IUPAC name is ethane;1-ethyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Nameethane;1-ethyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]pyrazine
PubChem CID178050988
Molecular FormulaC18H29BN2O2
Molecular Weight316.25 g/mol
Exact Mass316.23
IUPAC Nameethane;1-ethyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]pyrazine
SMILESCC.CCc1nc(C)cn2cc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C16H23BN2O2.C2H6/c1-7-13-14-8-12(10-19(14)9-11(2)18-13)17-20-15(3,4)16(5,6)21-17;1-2/h8-10H,7H2,1-6H3;1-2H3
InChIKeyJMJYTQCTNCRKRW-UHFFFAOYSA-N
XLogP3.53
TPSA35.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethane;1-ethyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]pyrazine?
The IUPAC name of ethane;1-ethyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]pyrazine (CID 178050988) is ethane;1-ethyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for ethane;1-ethyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]pyrazine?
The canonical SMILES for ethane;1-ethyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]pyrazine is CC.CCc1nc(C)cn2cc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of ethane;1-ethyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]pyrazine?
The InChIKey is JMJYTQCTNCRKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BN2O2.C2H6/c1-7-13-14-8-12(10-19(14)9-11(2)18-13)17-20-15(3,4)16(5,6)21-17;1-2/h8-10H,7H2,1-6H3;1-2H3.
What are the key properties of ethane;1-ethyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]pyrazine?
ethane;1-ethyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]pyrazine has a molecular weight of 316.25 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 178050988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).