3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C24H31BN4O3 — CID 156792637

IUPAC3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCn1cc(/C=C/c2nn(C3CCCCO3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc23)cn1
InChIInChI=1S/C24H31BN4O3/c1-23(2)24(3,4)32-25(31-23)18-10-12-21-19(14-18)20(11-9-17-15-26-28(5)16-17)27-29(21)22-8-6-7-13-30-22/h9-12,14-16,22H,6-8,13H2,1-5H3/b11-9+
InChIKeyNKKNCPSOZIPBGO-PKNBQFBNSA-N
MW434.35 g/mol
LogP3.94
Rot. Bonds4

About 3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 156792637) has the molecular formula C24H31BN4O3 and a molecular weight of 434.35 g/mol. Its IUPAC name is 3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID156792637
Molecular FormulaC24H31BN4O3
Molecular Weight434.35 g/mol
Exact Mass434.25
IUPAC Name3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCn1cc(/C=C/c2nn(C3CCCCO3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc23)cn1
InChIInChI=1S/C24H31BN4O3/c1-23(2)24(3,4)32-25(31-23)18-10-12-21-19(14-18)20(11-9-17-15-26-28(5)16-17)27-29(21)22-8-6-7-13-30-22/h9-12,14-16,22H,6-8,13H2,1-5H3/b11-9+
InChIKeyNKKNCPSOZIPBGO-PKNBQFBNSA-N
XLogP3.94
TPSA63.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-2H-indazole-5-boronic acid, pinacol ester
CID 44118253
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-indazole
CID 76846113
2-Methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 44118252
2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 44118254
1-Methyl-1H-indazole-4-boronic acid pinacol ester
CID 45480187
1-Methylindazole-5-boronic acid pinacol ester
CID 46941573
1-Methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 53216819
2-Methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)-2H-indazole
CID 57362231
1-(Tetrahydro-2H-pyran-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 59276278
(1-(Tetrahydro-2H-pyran-2-yl)-1H-indazol-4-yl)boronic acid pinacol ester
CID 59592912
1-Ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-indazole
CID 67402578
2-(propan-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 148212073

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 156792637) is 3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Cn1cc(/C=C/c2nn(C3CCCCO3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc23)cn1.
What is the InChIKey of 3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is NKKNCPSOZIPBGO-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H31BN4O3/c1-23(2)24(3,4)32-25(31-23)18-10-12-21-19(14-18)20(11-9-17-15-26-28(5)16-17)27-29(21)22-8-6-7-13-30-22/h9-12,14-16,22H,6-8,13H2,1-5H3/b11-9+.
What are the key properties of 3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 434.35 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 156792637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).