1-methyl-3-(2-piperazin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C20H31BN4O2 — CID 141489392

IUPAC1-methyl-3-(2-piperazin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCn1nc(CCN2CCNCC2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C20H31BN4O2/c1-19(2)20(3,4)27-21(26-19)15-6-7-16-17(23-24(5)18(16)14-15)8-11-25-12-9-22-10-13-25/h6-7,14,22H,8-13H2,1-5H3
InChIKeyAEMVZBXQTJMKFX-UHFFFAOYSA-N
MW370.31 g/mol
LogP1.32
Rot. Bonds4

About 1-methyl-3-(2-piperazin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

1-methyl-3-(2-piperazin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 141489392) has the molecular formula C20H31BN4O2 and a molecular weight of 370.31 g/mol. Its IUPAC name is 1-methyl-3-(2-piperazin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name1-methyl-3-(2-piperazin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID141489392
Molecular FormulaC20H31BN4O2
Molecular Weight370.31 g/mol
Exact Mass370.25
IUPAC Name1-methyl-3-(2-piperazin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCn1nc(CCN2CCNCC2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C20H31BN4O2/c1-19(2)20(3,4)27-21(26-19)15-6-7-16-17(23-24(5)18(16)14-15)8-11-25-12-9-22-10-13-25/h6-7,14,22H,8-13H2,1-5H3
InChIKeyAEMVZBXQTJMKFX-UHFFFAOYSA-N
XLogP1.32
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 51.32
H-Bond Donors ≤ 51
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 1-methyl-3-(2-piperazin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 1-methyl-3-(2-piperazin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 141489392) is 1-methyl-3-(2-piperazin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 1-methyl-3-(2-piperazin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 1-methyl-3-(2-piperazin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Cn1nc(CCN2CCNCC2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 1-methyl-3-(2-piperazin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is AEMVZBXQTJMKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BN4O2/c1-19(2)20(3,4)27-21(26-19)15-6-7-16-17(23-24(5)18(16)14-15)8-11-25-12-9-22-10-13-25/h6-7,14,22H,8-13H2,1-5H3.
What are the key properties of 1-methyl-3-(2-piperazin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
1-methyl-3-(2-piperazin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 370.31 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-piperazin-1-ylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 141489392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).