4-[2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethyl]morpholine

C21H30BN3O3 — CID 140878002

IUPAC4-[2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethyl]morpholine
SMILESCC1(C)OB(c2cccc(-c3cnn(CCN4CCOCC4)c3)c2)OC1(C)C
InChIInChI=1S/C21H30BN3O3/c1-20(2)21(3,4)28-22(27-20)19-7-5-6-17(14-19)18-15-23-25(16-18)9-8-24-10-12-26-13-11-24/h5-7,14-16H,8-13H2,1-4H3
InChIKeyBKLIYLUWBWFAGJ-UHFFFAOYSA-N
MW383.30 g/mol
LogP2.18
Rot. Bonds5

About 4-[2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethyl]morpholine

4-[2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethyl]morpholine (PubChem CID 140878002) has the molecular formula C21H30BN3O3 and a molecular weight of 383.30 g/mol. Its IUPAC name is 4-[2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethyl]morpholine
PubChem CID140878002
Molecular FormulaC21H30BN3O3
Molecular Weight383.30 g/mol
Exact Mass383.24
IUPAC Name4-[2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethyl]morpholine
SMILESCC1(C)OB(c2cccc(-c3cnn(CCN4CCOCC4)c3)c2)OC1(C)C
InChIInChI=1S/C21H30BN3O3/c1-20(2)21(3,4)28-22(27-20)19-7-5-6-17(14-19)18-15-23-25(16-18)9-8-24-10-12-26-13-11-24/h5-7,14-16H,8-13H2,1-4H3
InChIKeyBKLIYLUWBWFAGJ-UHFFFAOYSA-N
XLogP2.18
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethyl]morpholine (CID 140878002) is 4-[2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethyl]morpholine is CC1(C)OB(c2cccc(-c3cnn(CCN4CCOCC4)c3)c2)OC1(C)C.
What is the InChIKey of 4-[2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethyl]morpholine?
The InChIKey is BKLIYLUWBWFAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BN3O3/c1-20(2)21(3,4)28-22(27-20)19-7-5-6-17(14-19)18-15-23-25(16-18)9-8-24-10-12-26-13-11-24/h5-7,14-16H,8-13H2,1-4H3.
What are the key properties of 4-[2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethyl]morpholine?
4-[2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethyl]morpholine has a molecular weight of 383.30 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]ethyl]morpholine is sourced from PubChem (CID 140878002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).