N-(2-ethoxyethyl)-N-methyl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethanamine

C22H34BN3O3 — CID 123732388

IUPACN-(2-ethoxyethyl)-N-methyl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethanamine
SMILESCCOCCN(C)CCn1cc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)cn1
InChIInChI=1S/C22H34BN3O3/c1-7-27-14-13-25(6)11-12-26-17-19(16-24-26)18-9-8-10-20(15-18)23-28-21(2,3)22(4,5)29-23/h8-10,15-17H,7,11-14H2,1-6H3
InChIKeyYOPZNRQUVHMUHO-UHFFFAOYSA-N
MW399.34 g/mol
LogP2.82
Rot. Bonds9

About N-(2-ethoxyethyl)-N-methyl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethanamine

N-(2-ethoxyethyl)-N-methyl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethanamine (PubChem CID 123732388) has the molecular formula C22H34BN3O3 and a molecular weight of 399.34 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-N-methyl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethanamine.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-N-methyl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethanamine
PubChem CID123732388
Molecular FormulaC22H34BN3O3
Molecular Weight399.34 g/mol
Exact Mass399.27
IUPAC NameN-(2-ethoxyethyl)-N-methyl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethanamine
SMILESCCOCCN(C)CCn1cc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)cn1
InChIInChI=1S/C22H34BN3O3/c1-7-27-14-13-25(6)11-12-26-17-19(16-24-26)18-9-8-10-20(15-18)23-28-21(2,3)22(4,5)29-23/h8-10,15-17H,7,11-14H2,1-6H3
InChIKeyYOPZNRQUVHMUHO-UHFFFAOYSA-N
XLogP2.82
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-ethoxyethyl)-N-methyl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1-Benzyl-1H-pyrazole-5-boronic acid, pinacol ester
CID 70700949
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
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
1-(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)-1H-pyrazole
CID 12089522
9-[(1-Benzylpyrazol-4-yl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane
CID 122139658
2-[4-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]pyrazol-1-yl]ethanol
CID 126449869
3-(2-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 57527192

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-N-methyl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethanamine?
The IUPAC name of N-(2-ethoxyethyl)-N-methyl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethanamine (CID 123732388) is N-(2-ethoxyethyl)-N-methyl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethanamine.
What is the SMILES notation for N-(2-ethoxyethyl)-N-methyl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethanamine?
The canonical SMILES for N-(2-ethoxyethyl)-N-methyl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethanamine is CCOCCN(C)CCn1cc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)cn1.
What is the InChIKey of N-(2-ethoxyethyl)-N-methyl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethanamine?
The InChIKey is YOPZNRQUVHMUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BN3O3/c1-7-27-14-13-25(6)11-12-26-17-19(16-24-26)18-9-8-10-20(15-18)23-28-21(2,3)22(4,5)29-23/h8-10,15-17H,7,11-14H2,1-6H3.
What are the key properties of N-(2-ethoxyethyl)-N-methyl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethanamine?
N-(2-ethoxyethyl)-N-methyl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethanamine has a molecular weight of 399.34 g/mol, XLogP of 2.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-N-methyl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethanamine is sourced from PubChem (CID 123732388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).