3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C20H27BN4O3 — CID 166449880

IUPAC3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCOCCn1cc(-c2nn(C)c3ccc(B4OC(C)(C)C(C)(C)O4)cc23)cn1
InChIInChI=1S/C20H27BN4O3/c1-19(2)20(3,4)28-21(27-19)15-7-8-17-16(11-15)18(23-24(17)5)14-12-22-25(13-14)9-10-26-6/h7-8,11-13H,9-10H2,1-6H3
InChIKeyRQKLVPUREZRMRP-UHFFFAOYSA-N
MW382.27 g/mol
LogP2.38
Rot. Bonds5

About 3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 166449880) has the molecular formula C20H27BN4O3 and a molecular weight of 382.27 g/mol. Its IUPAC name is 3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID166449880
Molecular FormulaC20H27BN4O3
Molecular Weight382.27 g/mol
Exact Mass382.22
IUPAC Name3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCOCCn1cc(-c2nn(C)c3ccc(B4OC(C)(C)C(C)(C)O4)cc23)cn1
InChIInChI=1S/C20H27BN4O3/c1-19(2)20(3,4)28-21(27-19)15-7-8-17-16(11-15)18(23-24(17)5)14-12-22-25(13-14)9-10-26-6/h7-8,11-13H,9-10H2,1-6H3
InChIKeyRQKLVPUREZRMRP-UHFFFAOYSA-N
XLogP2.38
TPSA63.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 52.38
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

1-(2-methoxyethyl)-4-(1-methylpyrazol-3-yl)pyrazole;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 161321446
4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole
CID 146695577
3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 140816111
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 122241007
3-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one
CID 139208818
3-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzothiazole
CID 123766317
N,1-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine
CID 77231420
4-fluoro-2-[1-(2-methoxyethyl)pyrazol-4-yl]aniline
CID 171116020
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole
CID 168993532
1-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 141489393
ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 163256208
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde
CID 170994474

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 166449880) is 3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is COCCn1cc(-c2nn(C)c3ccc(B4OC(C)(C)C(C)(C)O4)cc23)cn1.
What is the InChIKey of 3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is RQKLVPUREZRMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BN4O3/c1-19(2)20(3,4)28-21(27-19)15-7-8-17-16(11-15)18(23-24(17)5)14-12-22-25(13-14)9-10-26-6/h7-8,11-13H,9-10H2,1-6H3.
What are the key properties of 3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 382.27 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 166449880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).