3-(difluoromethyl)-1-(methoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C12H19BF2N2O3 — CID 157025511

IUPAC3-(difluoromethyl)-1-(methoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCOCn1nc(C(F)F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H19BF2N2O3/c1-11(2)12(3,4)20-13(19-11)9-6-8(10(14)15)16-17(9)7-18-5/h6,10H,7H2,1-5H3
InChIKeyFGSORTZBPBLLGV-UHFFFAOYSA-N
MW288.10 g/mol
LogP1.72
Rot. Bonds4

About 3-(difluoromethyl)-1-(methoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

3-(difluoromethyl)-1-(methoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 157025511) has the molecular formula C12H19BF2N2O3 and a molecular weight of 288.10 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(methoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(methoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID157025511
Molecular FormulaC12H19BF2N2O3
Molecular Weight288.10 g/mol
Exact Mass288.15
IUPAC Name3-(difluoromethyl)-1-(methoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCOCn1nc(C(F)F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H19BF2N2O3/c1-11(2)12(3,4)20-13(19-11)9-6-8(10(14)15)16-17(9)7-18-5/h6,10H,7H2,1-5H3
InChIKeyFGSORTZBPBLLGV-UHFFFAOYSA-N
XLogP1.72
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 51.72
H-Bond Donors ≤ 50
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 3-(difluoromethyl)-1-(methoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 3-(difluoromethyl)-1-(methoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 157025511) is 3-(difluoromethyl)-1-(methoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 3-(difluoromethyl)-1-(methoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 3-(difluoromethyl)-1-(methoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is COCn1nc(C(F)F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-(difluoromethyl)-1-(methoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is FGSORTZBPBLLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BF2N2O3/c1-11(2)12(3,4)20-13(19-11)9-6-8(10(14)15)16-17(9)7-18-5/h6,10H,7H2,1-5H3.
What are the key properties of 3-(difluoromethyl)-1-(methoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
3-(difluoromethyl)-1-(methoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 288.10 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(methoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 157025511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).