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

C20H31BN2O3 — CID 153399706

IUPACethane;1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
SMILESCC.COCCn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn1
InChIInChI=1S/C18H25BN2O3.C2H6/c1-17(2)18(3,4)24-19(23-17)16-8-6-14(7-9-16)15-12-20-21(13-15)10-11-22-5;1-2/h6-9,12-13H,10-11H2,1-5H3;1-2H3
InChIKeyZGIAKJPDJQPVLM-UHFFFAOYSA-N
MW358.29 g/mol
LogP3.52
Rot. Bonds5

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

ethane;1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole (PubChem CID 153399706) has the molecular formula C20H31BN2O3 and a molecular weight of 358.29 g/mol. Its IUPAC name is ethane;1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole.

Molecular Properties

Compound Nameethane;1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
PubChem CID153399706
Molecular FormulaC20H31BN2O3
Molecular Weight358.29 g/mol
Exact Mass358.24
IUPAC Nameethane;1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
SMILESCC.COCCn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn1
InChIInChI=1S/C18H25BN2O3.C2H6/c1-17(2)18(3,4)24-19(23-17)16-8-6-14(7-9-16)15-12-20-21(13-15)10-11-22-5;1-2/h6-9,12-13H,10-11H2,1-5H3;1-2H3
InChIKeyZGIAKJPDJQPVLM-UHFFFAOYSA-N
XLogP3.52
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 2734771
1-benzyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 129984305
N-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-(2-methoxyethyl)propan-2-amine
CID 16190067
1-Benzyl-1H-pyrazole-5-boronic acid, pinacol ester
CID 70700949
4-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1H-pyrazole
CID 70978525
1-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzyl]-1H-pyrazole
CID 71306539
1-Methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrazole
CID 89835912
N-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyltetrahydrofuran-3-amine
CID 16189951
1-[3-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzyl]-1H-pyrazole
CID 71306560
1-{[4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1H-pyrazole
CID 71756039
1-((2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl)-1H-pyrazole
CID 133613568
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 135064093

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The IUPAC name of ethane;1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole (CID 153399706) is ethane;1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole.
What is the SMILES notation for ethane;1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The canonical SMILES for ethane;1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole is CC.COCCn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn1.
What is the InChIKey of ethane;1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The InChIKey is ZGIAKJPDJQPVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O3.C2H6/c1-17(2)18(3,4)24-19(23-17)16-8-6-14(7-9-16)15-12-20-21(13-15)10-11-22-5;1-2/h6-9,12-13H,10-11H2,1-5H3;1-2H3.
What are the key properties of ethane;1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
ethane;1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole has a molecular weight of 358.29 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole is sourced from PubChem (CID 153399706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).