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

C13H21BF2N2O2 — CID 162625087

IUPAC1-(2,2-difluoroethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1nn(CC(F)F)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H21BF2N2O2/c1-8-11(9(2)18(17-8)7-10(15)16)14-19-12(3,4)13(5,6)20-14/h10H,7H2,1-6H3
InChIKeyPDVPJZXAAPRYLD-UHFFFAOYSA-N
MW286.13 g/mol
LogP2.06
Rot. Bonds3

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

1-(2,2-difluoroethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 162625087) has the molecular formula C13H21BF2N2O2 and a molecular weight of 286.13 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID162625087
Molecular FormulaC13H21BF2N2O2
Molecular Weight286.13 g/mol
Exact Mass286.17
IUPAC Name1-(2,2-difluoroethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1nn(CC(F)F)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H21BF2N2O2/c1-8-11(9(2)18(17-8)7-10(15)16)14-19-12(3,4)13(5,6)20-14/h10H,7H2,1-6H3
InChIKeyPDVPJZXAAPRYLD-UHFFFAOYSA-N
XLogP2.06
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 52.06
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)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-(2,2-difluoroethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 162625087) is 1-(2,2-difluoroethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1nn(CC(F)F)c(C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is PDVPJZXAAPRYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BF2N2O2/c1-8-11(9(2)18(17-8)7-10(15)16)14-19-12(3,4)13(5,6)20-14/h10H,7H2,1-6H3.
What are the key properties of 1-(2,2-difluoroethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-(2,2-difluoroethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 286.13 g/mol, XLogP of 2.06, 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)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 162625087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).