1-cyclobutyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyran-6-yl]pyrazole

C18H27BN2O3 — CID 166121934

IUPAC1-cyclobutyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyran-6-yl]pyrazole
SMILESCC1(C)OB(C2=CC(c3cnn(C4CCC4)c3)OCC2)OC1(C)C
InChIInChI=1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)14-8-9-22-16(10-14)13-11-20-21(12-13)15-6-5-7-15/h10-12,15-16H,5-9H2,1-4H3
InChIKeyGKYCWCGXLGZPES-UHFFFAOYSA-N
MW330.24 g/mol
LogP3.63
Rot. Bonds3

About 1-cyclobutyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyran-6-yl]pyrazole

1-cyclobutyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyran-6-yl]pyrazole (PubChem CID 166121934) has the molecular formula C18H27BN2O3 and a molecular weight of 330.24 g/mol. Its IUPAC name is 1-cyclobutyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyran-6-yl]pyrazole.

Molecular Properties

Compound Name1-cyclobutyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyran-6-yl]pyrazole
PubChem CID166121934
Molecular FormulaC18H27BN2O3
Molecular Weight330.24 g/mol
Exact Mass330.21
IUPAC Name1-cyclobutyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyran-6-yl]pyrazole
SMILESCC1(C)OB(C2=CC(c3cnn(C4CCC4)c3)OCC2)OC1(C)C
InChIInChI=1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)14-8-9-22-16(10-14)13-11-20-21(12-13)15-6-5-7-15/h10-12,15-16H,5-9H2,1-4H3
InChIKeyGKYCWCGXLGZPES-UHFFFAOYSA-N
XLogP3.63
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 53.63
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 1-cyclobutyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyran-6-yl]pyrazole?
The IUPAC name of 1-cyclobutyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyran-6-yl]pyrazole (CID 166121934) is 1-cyclobutyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyran-6-yl]pyrazole.
What is the SMILES notation for 1-cyclobutyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyran-6-yl]pyrazole?
The canonical SMILES for 1-cyclobutyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyran-6-yl]pyrazole is CC1(C)OB(C2=CC(c3cnn(C4CCC4)c3)OCC2)OC1(C)C.
What is the InChIKey of 1-cyclobutyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyran-6-yl]pyrazole?
The InChIKey is GKYCWCGXLGZPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)14-8-9-22-16(10-14)13-11-20-21(12-13)15-6-5-7-15/h10-12,15-16H,5-9H2,1-4H3.
What are the key properties of 1-cyclobutyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyran-6-yl]pyrazole?
1-cyclobutyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyran-6-yl]pyrazole has a molecular weight of 330.24 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyran-6-yl]pyrazole is sourced from PubChem (CID 166121934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).