(5R)-5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole

C12H18BFN2O2 — CID 174033752

IUPAC(5R)-5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
SMILESCC1(C)OB(c2cc3n(n2)C[C@H](F)C3)OC1(C)C
InChIInChI=1S/C12H18BFN2O2/c1-11(2)12(3,4)18-13(17-11)10-6-9-5-8(14)7-16(9)15-10/h6,8H,5,7H2,1-4H3/t8-/m1/s1
InChIKeyCPOXATDZRHZFCM-MRVPVSSYSA-N
MW252.10 g/mol
LogP1.08
Rot. Bonds1

About (5R)-5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole

(5R)-5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole (PubChem CID 174033752) has the molecular formula C12H18BFN2O2 and a molecular weight of 252.10 g/mol. Its IUPAC name is (5R)-5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole.

Molecular Properties

Compound Name(5R)-5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
PubChem CID174033752
Molecular FormulaC12H18BFN2O2
Molecular Weight252.10 g/mol
Exact Mass252.14
IUPAC Name(5R)-5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
SMILESCC1(C)OB(c2cc3n(n2)C[C@H](F)C3)OC1(C)C
InChIInChI=1S/C12H18BFN2O2/c1-11(2)12(3,4)18-13(17-11)10-6-9-5-8(14)7-16(9)15-10/h6,8H,5,7H2,1-4H3/t8-/m1/s1
InChIKeyCPOXATDZRHZFCM-MRVPVSSYSA-N
XLogP1.08
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.10
LogP ≤ 51.08
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 (5R)-5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole?
The IUPAC name of (5R)-5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole (CID 174033752) is (5R)-5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole.
What is the SMILES notation for (5R)-5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole?
The canonical SMILES for (5R)-5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole is CC1(C)OB(c2cc3n(n2)C[C@H](F)C3)OC1(C)C.
What is the InChIKey of (5R)-5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole?
The InChIKey is CPOXATDZRHZFCM-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18BFN2O2/c1-11(2)12(3,4)18-13(17-11)10-6-9-5-8(14)7-16(9)15-10/h6,8H,5,7H2,1-4H3/t8-/m1/s1.
What are the key properties of (5R)-5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole?
(5R)-5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole has a molecular weight of 252.10 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole is sourced from PubChem (CID 174033752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).