1-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole

C17H23BN2O4 — CID 166173778

IUPAC1-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
SMILESCOCOc1cc(-n2cccn2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H23BN2O4/c1-16(2)17(3,4)24-18(23-16)14-8-7-13(20-10-6-9-19-20)11-15(14)22-12-21-5/h6-11H,12H2,1-5H3
InChIKeyMPYQUYYNABEEGM-UHFFFAOYSA-N
MW330.19 g/mol
LogP2.15
Rot. Bonds5

About 1-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole

1-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole (PubChem CID 166173778) has the molecular formula C17H23BN2O4 and a molecular weight of 330.19 g/mol. Its IUPAC name is 1-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole.

Molecular Properties

Compound Name1-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
PubChem CID166173778
Molecular FormulaC17H23BN2O4
Molecular Weight330.19 g/mol
Exact Mass330.18
IUPAC Name1-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
SMILESCOCOc1cc(-n2cccn2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H23BN2O4/c1-16(2)17(3,4)24-18(23-16)14-8-7-13(20-10-6-9-19-20)11-15(14)22-12-21-5/h6-11H,12H2,1-5H3
InChIKeyMPYQUYYNABEEGM-UHFFFAOYSA-N
XLogP2.15
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The IUPAC name of 1-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole (CID 166173778) is 1-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole.
What is the SMILES notation for 1-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The canonical SMILES for 1-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole is COCOc1cc(-n2cccn2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The InChIKey is MPYQUYYNABEEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O4/c1-16(2)17(3,4)24-18(23-16)14-8-7-13(20-10-6-9-19-20)11-15(14)22-12-21-5/h6-11H,12H2,1-5H3.
What are the key properties of 1-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
1-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole has a molecular weight of 330.19 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole is sourced from PubChem (CID 166173778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).