4-[6,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyran-2-yl]-1-methylpyrazole

C17H27BN2O3 — CID 170711858

IUPAC4-[6,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyran-2-yl]-1-methylpyrazole
SMILESCn1cc(C2CC(B3OC(C)(C)C(C)(C)O3)=CC(C)(C)O2)cn1
InChIInChI=1S/C17H27BN2O3/c1-15(2)9-13(18-22-16(3,4)17(5,6)23-18)8-14(21-15)12-10-19-20(7)11-12/h9-11,14H,8H2,1-7H3
InChIKeyVALNXFYYOWAWRS-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.22
Rot. Bonds2

About 4-[6,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyran-2-yl]-1-methylpyrazole

4-[6,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyran-2-yl]-1-methylpyrazole (PubChem CID 170711858) has the molecular formula C17H27BN2O3 and a molecular weight of 318.23 g/mol. Its IUPAC name is 4-[6,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyran-2-yl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[6,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyran-2-yl]-1-methylpyrazole
PubChem CID170711858
Molecular FormulaC17H27BN2O3
Molecular Weight318.23 g/mol
Exact Mass318.21
IUPAC Name4-[6,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyran-2-yl]-1-methylpyrazole
SMILESCn1cc(C2CC(B3OC(C)(C)C(C)(C)O3)=CC(C)(C)O2)cn1
InChIInChI=1S/C17H27BN2O3/c1-15(2)9-13(18-22-16(3,4)17(5,6)23-18)8-14(21-15)12-10-19-20(7)11-12/h9-11,14H,8H2,1-7H3
InChIKeyVALNXFYYOWAWRS-UHFFFAOYSA-N
XLogP3.22
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.22
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 4-[6,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyran-2-yl]-1-methylpyrazole?
The IUPAC name of 4-[6,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyran-2-yl]-1-methylpyrazole (CID 170711858) is 4-[6,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyran-2-yl]-1-methylpyrazole.
What is the SMILES notation for 4-[6,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyran-2-yl]-1-methylpyrazole?
The canonical SMILES for 4-[6,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyran-2-yl]-1-methylpyrazole is Cn1cc(C2CC(B3OC(C)(C)C(C)(C)O3)=CC(C)(C)O2)cn1.
What is the InChIKey of 4-[6,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyran-2-yl]-1-methylpyrazole?
The InChIKey is VALNXFYYOWAWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BN2O3/c1-15(2)9-13(18-22-16(3,4)17(5,6)23-18)8-14(21-15)12-10-19-20(7)11-12/h9-11,14H,8H2,1-7H3.
What are the key properties of 4-[6,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyran-2-yl]-1-methylpyrazole?
4-[6,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyran-2-yl]-1-methylpyrazole has a molecular weight of 318.23 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyran-2-yl]-1-methylpyrazole is sourced from PubChem (CID 170711858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).