1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol

C17H24BClN2O3 — CID 151612682

IUPAC1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1cc2c(Cl)c(B3OC(C)(C)C(C)(C)O3)ccc2n1
InChIInChI=1S/C17H24BClN2O3/c1-15(2,22)10-21-9-11-13(20-21)8-7-12(14(11)19)18-23-16(3,4)17(5,6)24-18/h7-9,22H,10H2,1-6H3
InChIKeyQMVNPPUOKMDAJI-UHFFFAOYSA-N
MW350.66 g/mol
LogP2.76
Rot. Bonds3

About 1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol

1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol (PubChem CID 151612682) has the molecular formula C17H24BClN2O3 and a molecular weight of 350.66 g/mol. Its IUPAC name is 1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol
PubChem CID151612682
Molecular FormulaC17H24BClN2O3
Molecular Weight350.66 g/mol
Exact Mass350.16
IUPAC Name1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1cc2c(Cl)c(B3OC(C)(C)C(C)(C)O3)ccc2n1
InChIInChI=1S/C17H24BClN2O3/c1-15(2,22)10-21-9-11-13(20-21)8-7-12(14(11)19)18-23-16(3,4)17(5,6)24-18/h7-9,22H,10H2,1-6H3
InChIKeyQMVNPPUOKMDAJI-UHFFFAOYSA-N
XLogP2.76
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.66
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol (CID 151612682) is 1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1cc2c(Cl)c(B3OC(C)(C)C(C)(C)O3)ccc2n1.
What is the InChIKey of 1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol?
The InChIKey is QMVNPPUOKMDAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BClN2O3/c1-15(2,22)10-21-9-11-13(20-21)8-7-12(14(11)19)18-23-16(3,4)17(5,6)24-18/h7-9,22H,10H2,1-6H3.
What are the key properties of 1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol?
1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol has a molecular weight of 350.66 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 151612682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).