N-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5,6-dihydropyrrolo[1,2-b]pyrazole-4,3'-pyrrolidine]-1'-carboxamide

C18H29BN4O3 — CID 156726594

IUPACN-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5,6-dihydropyrrolo[1,2-b]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
SMILESCCNC(=O)N1CCC2(CCn3nc(B4OC(C)(C)C(C)(C)O4)cc32)C1
InChIInChI=1S/C18H29BN4O3/c1-6-20-15(24)22-9-7-18(12-22)8-10-23-13(18)11-14(21-23)19-25-16(2,3)17(4,5)26-19/h11H,6-10,12H2,1-5H3,(H,20,24)
InChIKeyQUUWGIJLDZJWML-UHFFFAOYSA-N
MW360.27 g/mol
LogP1.26
Rot. Bonds2

About N-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5,6-dihydropyrrolo[1,2-b]pyrazole-4,3'-pyrrolidine]-1'-carboxamide

N-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5,6-dihydropyrrolo[1,2-b]pyrazole-4,3'-pyrrolidine]-1'-carboxamide (PubChem CID 156726594) has the molecular formula C18H29BN4O3 and a molecular weight of 360.27 g/mol. Its IUPAC name is N-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5,6-dihydropyrrolo[1,2-b]pyrazole-4,3'-pyrrolidine]-1'-carboxamide.

Molecular Properties

Compound NameN-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5,6-dihydropyrrolo[1,2-b]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
PubChem CID156726594
Molecular FormulaC18H29BN4O3
Molecular Weight360.27 g/mol
Exact Mass360.23
IUPAC NameN-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5,6-dihydropyrrolo[1,2-b]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
SMILESCCNC(=O)N1CCC2(CCn3nc(B4OC(C)(C)C(C)(C)O4)cc32)C1
InChIInChI=1S/C18H29BN4O3/c1-6-20-15(24)22-9-7-18(12-22)8-10-23-13(18)11-14(21-23)19-25-16(2,3)17(4,5)26-19/h11H,6-10,12H2,1-5H3,(H,20,24)
InChIKeyQUUWGIJLDZJWML-UHFFFAOYSA-N
XLogP1.26
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 51.26
H-Bond Donors ≤ 51
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 N-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5,6-dihydropyrrolo[1,2-b]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?
The IUPAC name of N-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5,6-dihydropyrrolo[1,2-b]pyrazole-4,3'-pyrrolidine]-1'-carboxamide (CID 156726594) is N-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5,6-dihydropyrrolo[1,2-b]pyrazole-4,3'-pyrrolidine]-1'-carboxamide.
What is the SMILES notation for N-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5,6-dihydropyrrolo[1,2-b]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?
The canonical SMILES for N-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5,6-dihydropyrrolo[1,2-b]pyrazole-4,3'-pyrrolidine]-1'-carboxamide is CCNC(=O)N1CCC2(CCn3nc(B4OC(C)(C)C(C)(C)O4)cc32)C1.
What is the InChIKey of N-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5,6-dihydropyrrolo[1,2-b]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?
The InChIKey is QUUWGIJLDZJWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BN4O3/c1-6-20-15(24)22-9-7-18(12-22)8-10-23-13(18)11-14(21-23)19-25-16(2,3)17(4,5)26-19/h11H,6-10,12H2,1-5H3,(H,20,24).
What are the key properties of N-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5,6-dihydropyrrolo[1,2-b]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?
N-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5,6-dihydropyrrolo[1,2-b]pyrazole-4,3'-pyrrolidine]-1'-carboxamide has a molecular weight of 360.27 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[5,6-dihydropyrrolo[1,2-b]pyrazole-4,3'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 156726594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).