1-(2,2-difluoroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C12H19BF2N2O2 — CID 123988427

IUPAC1-(2,2-difluoroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1nn(CC(F)F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H19BF2N2O2/c1-8-9(6-17(16-8)7-10(14)15)13-18-11(2,3)12(4,5)19-13/h6,10H,7H2,1-5H3
InChIKeyWHTKCPJRNWADFA-UHFFFAOYSA-N
MW272.10 g/mol
LogP1.76
Rot. Bonds3

About 1-(2,2-difluoroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-(2,2-difluoroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 123988427) has the molecular formula C12H19BF2N2O2 and a molecular weight of 272.10 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID123988427
Molecular FormulaC12H19BF2N2O2
Molecular Weight272.10 g/mol
Exact Mass272.15
IUPAC Name1-(2,2-difluoroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1nn(CC(F)F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H19BF2N2O2/c1-8-9(6-17(16-8)7-10(14)15)13-18-11(2,3)12(4,5)19-13/h6,10H,7H2,1-5H3
InChIKeyWHTKCPJRNWADFA-UHFFFAOYSA-N
XLogP1.76
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
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 1-(2,2-difluoroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-(2,2-difluoroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 123988427) is 1-(2,2-difluoroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1nn(CC(F)F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is WHTKCPJRNWADFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BF2N2O2/c1-8-9(6-17(16-8)7-10(14)15)13-18-11(2,3)12(4,5)19-13/h6,10H,7H2,1-5H3.
What are the key properties of 1-(2,2-difluoroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-(2,2-difluoroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 272.10 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 123988427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).