5-(difluoromethyl)-1-methyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C17H27BF2N2O4 — CID 152639317

IUPAC5-(difluoromethyl)-1-methyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1nc(COC2CCCCO2)c(B2OC(C)(C)C(C)(C)O2)c1C(F)F
InChIInChI=1S/C17H27BF2N2O4/c1-16(2)17(3,4)26-18(25-16)13-11(21-22(5)14(13)15(19)20)10-24-12-8-6-7-9-23-12/h12,15H,6-10H2,1-5H3
InChIKeyZFFCQJBJAJYBBU-UHFFFAOYSA-N
MW372.22 g/mol
LogP2.70
Rot. Bonds5

About 5-(difluoromethyl)-1-methyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

5-(difluoromethyl)-1-methyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 152639317) has the molecular formula C17H27BF2N2O4 and a molecular weight of 372.22 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-methyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name5-(difluoromethyl)-1-methyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID152639317
Molecular FormulaC17H27BF2N2O4
Molecular Weight372.22 g/mol
Exact Mass372.20
IUPAC Name5-(difluoromethyl)-1-methyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1nc(COC2CCCCO2)c(B2OC(C)(C)C(C)(C)O2)c1C(F)F
InChIInChI=1S/C17H27BF2N2O4/c1-16(2)17(3,4)26-18(25-16)13-11(21-22(5)14(13)15(19)20)10-24-12-8-6-7-9-23-12/h12,15H,6-10H2,1-5H3
InChIKeyZFFCQJBJAJYBBU-UHFFFAOYSA-N
XLogP2.70
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,5-dimethyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 151692200
[1-methyl-5-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]methanol
CID 154032516
2-(oxan-2-yloxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazine
CID 155776024
1-methyl-5-[[(2R)-oxan-2-yl]oxymethyl]pyrazol-3-amine
CID 124673951
6-methoxy-3-[[(2S)-oxan-2-yl]oxymethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 125499694
3-(oxan-2-yloxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 59515301
4,4,5,5-tetramethyl-2-[2-[2-(oxan-2-yloxy)ethoxymethyl]phenyl]-1,3,2-dioxaborolane
CID 140883189
3-ethyl-1-methyl-5-(oxan-2-yloxymethyl)pyrazole
CID 162435947
3-(difluoromethoxy)-6-methyl-2-(oxan-2-yloxymethyl)pyridine
CID 118425712
3-(iodomethyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole
CID 166940250
4,4,5,5-tetramethyl-2-[9-(oxan-2-yloxy)nonyl]-1,3,2-dioxaborolane
CID 138111435
6-fluoro-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 174166954

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-methyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 5-(difluoromethyl)-1-methyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 152639317) is 5-(difluoromethyl)-1-methyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 5-(difluoromethyl)-1-methyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 5-(difluoromethyl)-1-methyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1nc(COC2CCCCO2)c(B2OC(C)(C)C(C)(C)O2)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-methyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is ZFFCQJBJAJYBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BF2N2O4/c1-16(2)17(3,4)26-18(25-16)13-11(21-22(5)14(13)15(19)20)10-24-12-8-6-7-9-23-12/h12,15H,6-10H2,1-5H3.
What are the key properties of 5-(difluoromethyl)-1-methyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
5-(difluoromethyl)-1-methyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 372.22 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-methyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 152639317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).