3-(2-methylpyrazol-3-yl)-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C22H29BN4O3 — CID 154608358

IUPAC3-(2-methylpyrazol-3-yl)-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCn1nccc1-c1nn(C2CCCCO2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C22H29BN4O3/c1-21(2)22(3,4)30-23(29-21)15-9-10-17-16(14-15)20(18-11-12-24-26(18)5)25-27(17)19-8-6-7-13-28-19/h9-12,14,19H,6-8,13H2,1-5H3
InChIKeyARNLUBYCBPSULC-UHFFFAOYSA-N
MW408.31 g/mol
LogP3.44
Rot. Bonds3

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

3-(2-methylpyrazol-3-yl)-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 154608358) has the molecular formula C22H29BN4O3 and a molecular weight of 408.31 g/mol. Its IUPAC name is 3-(2-methylpyrazol-3-yl)-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name3-(2-methylpyrazol-3-yl)-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID154608358
Molecular FormulaC22H29BN4O3
Molecular Weight408.31 g/mol
Exact Mass408.23
IUPAC Name3-(2-methylpyrazol-3-yl)-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCn1nccc1-c1nn(C2CCCCO2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C22H29BN4O3/c1-21(2)22(3,4)30-23(29-21)15-9-10-17-16(14-15)20(18-11-12-24-26(18)5)25-27(17)19-8-6-7-13-28-19/h9-12,14,19H,6-8,13H2,1-5H3
InChIKeyARNLUBYCBPSULC-UHFFFAOYSA-N
XLogP3.44
TPSA63.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-(2-methylpyrazol-3-yl)-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 3-(2-methylpyrazol-3-yl)-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 154608358) is 3-(2-methylpyrazol-3-yl)-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 3-(2-methylpyrazol-3-yl)-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 3-(2-methylpyrazol-3-yl)-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Cn1nccc1-c1nn(C2CCCCO2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of 3-(2-methylpyrazol-3-yl)-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is ARNLUBYCBPSULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BN4O3/c1-21(2)22(3,4)30-23(29-21)15-9-10-17-16(14-15)20(18-11-12-24-26(18)5)25-27(17)19-8-6-7-13-28-19/h9-12,14,19H,6-8,13H2,1-5H3.
What are the key properties of 3-(2-methylpyrazol-3-yl)-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
3-(2-methylpyrazol-3-yl)-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 408.31 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrazol-3-yl)-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 154608358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).