5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6-dihydropyrrolo[2,1-e]pyrazole

C14H23BN2O2 — CID 134828539

IUPAC5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6-dihydropyrrolo[2,1-e]pyrazole
SMILESCC1(C)Cc2c(B3OC(C)(C)C(C)(C)O3)cnn2C1
InChIInChI=1S/C14H23BN2O2/c1-12(2)7-11-10(8-16-17(11)9-12)15-18-13(3,4)14(5,6)19-15/h8H,7,9H2,1-6H3
InChIKeyJJAODUJOYOMWDG-UHFFFAOYSA-N
MW262.16 g/mol
LogP1.76
Rot. Bonds1

About 5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6-dihydropyrrolo[2,1-e]pyrazole

5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6-dihydropyrrolo[2,1-e]pyrazole (PubChem CID 134828539) has the molecular formula C14H23BN2O2 and a molecular weight of 262.16 g/mol. Its IUPAC name is 5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6-dihydropyrrolo[2,1-e]pyrazole.

Molecular Properties

Compound Name5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6-dihydropyrrolo[2,1-e]pyrazole
PubChem CID134828539
Molecular FormulaC14H23BN2O2
Molecular Weight262.16 g/mol
Exact Mass262.19
IUPAC Name5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6-dihydropyrrolo[2,1-e]pyrazole
SMILESCC1(C)Cc2c(B3OC(C)(C)C(C)(C)O3)cnn2C1
InChIInChI=1S/C14H23BN2O2/c1-12(2)7-11-10(8-16-17(11)9-12)15-18-13(3,4)14(5,6)19-15/h8H,7,9H2,1-6H3
InChIKeyJJAODUJOYOMWDG-UHFFFAOYSA-N
XLogP1.76
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.16
LogP ≤ 51.76
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 5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6-dihydropyrrolo[2,1-e]pyrazole?
The IUPAC name of 5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6-dihydropyrrolo[2,1-e]pyrazole (CID 134828539) is 5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6-dihydropyrrolo[2,1-e]pyrazole.
What is the SMILES notation for 5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6-dihydropyrrolo[2,1-e]pyrazole?
The canonical SMILES for 5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6-dihydropyrrolo[2,1-e]pyrazole is CC1(C)Cc2c(B3OC(C)(C)C(C)(C)O3)cnn2C1.
What is the InChIKey of 5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6-dihydropyrrolo[2,1-e]pyrazole?
The InChIKey is JJAODUJOYOMWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O2/c1-12(2)7-11-10(8-16-17(11)9-12)15-18-13(3,4)14(5,6)19-15/h8H,7,9H2,1-6H3.
What are the key properties of 5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6-dihydropyrrolo[2,1-e]pyrazole?
5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6-dihydropyrrolo[2,1-e]pyrazole has a molecular weight of 262.16 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6-dihydropyrrolo[2,1-e]pyrazole is sourced from PubChem (CID 134828539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).