5-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C12H20BFN2O2 — CID 90419676

IUPAC5-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)n1ncc(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C12H20BFN2O2/c1-8(2)16-10(14)9(7-15-16)13-17-11(3,4)12(5,6)18-13/h7-8H,1-6H3
InChIKeyWXJFIYCXYOQETF-UHFFFAOYSA-N
MW254.11 g/mol
LogP1.90
Rot. Bonds2

About 5-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

5-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 90419676) has the molecular formula C12H20BFN2O2 and a molecular weight of 254.11 g/mol. Its IUPAC name is 5-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name5-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID90419676
Molecular FormulaC12H20BFN2O2
Molecular Weight254.11 g/mol
Exact Mass254.16
IUPAC Name5-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)n1ncc(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C12H20BFN2O2/c1-8(2)16-10(14)9(7-15-16)13-17-11(3,4)12(5,6)18-13/h7-8H,1-6H3
InChIKeyWXJFIYCXYOQETF-UHFFFAOYSA-N
XLogP1.90
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.11
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 2760077
1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 2773987
1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 4912908
2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]propan-2-ol
CID 58204131
1-(3-Methylbutyl)-1H-pyrazole-4-boronic acid pinacol ester
CID 2759831
1-Propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 2760487
1-Ethyl-1H-pyrazole-4-boronic acid, pinacol ester
CID 11379045
1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 46736798
1-(difluoromethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 49757986
1-tert-butyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 53217109
1-(Propan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 56776710
1-Cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 56776730

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 5-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 90419676) is 5-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 5-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 5-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(C)n1ncc(B2OC(C)(C)C(C)(C)O2)c1F.
What is the InChIKey of 5-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is WXJFIYCXYOQETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BFN2O2/c1-8(2)16-10(14)9(7-15-16)13-17-11(3,4)12(5,6)18-13/h7-8H,1-6H3.
What are the key properties of 5-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
5-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 254.11 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 90419676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).