3-(1H-pyrrol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

C17H20BN3O2 — CID 135997587

IUPAC3-(1H-pyrrol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCC1(C)OB(c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)OC1(C)C
InChIInChI=1S/C17H20BN3O2/c1-16(2)17(3,4)23-18(22-16)11-7-8-13-12(10-11)15(21-20-13)14-6-5-9-19-14/h5-10,19H,1-4H3,(H,20,21)
InChIKeyKKBJZPQMJRYVFY-UHFFFAOYSA-N
MW309.18 g/mol
LogP2.86
Rot. Bonds2

About 3-(1H-pyrrol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

3-(1H-pyrrol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (PubChem CID 135997587) has the molecular formula C17H20BN3O2 and a molecular weight of 309.18 g/mol. Its IUPAC name is 3-(1H-pyrrol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

Molecular Properties

Compound Name3-(1H-pyrrol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
PubChem CID135997587
Molecular FormulaC17H20BN3O2
Molecular Weight309.18 g/mol
Exact Mass309.16
IUPAC Name3-(1H-pyrrol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCC1(C)OB(c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)OC1(C)C
InChIInChI=1S/C17H20BN3O2/c1-16(2)17(3,4)23-18(22-16)11-7-8-13-12(10-11)15(21-20-13)14-6-5-9-19-14/h5-10,19H,1-4H3,(H,20,21)
InChIKeyKKBJZPQMJRYVFY-UHFFFAOYSA-N
XLogP2.86
TPSA62.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.18
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 140816111
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 53425654
10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-b]pyrazine
CID 154011907
3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole;hydrochloride
CID 170911043
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoxaline
CID 133060729
2-[1H-pyrrol-2-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-pyrrole
CID 101267745
5-[2,6-dichloro-4-(1H-pyrrol-2-yl)anilino]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[h][2,6]naphthyridin-1-one
CID 59436033
[10-phosphanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-9-yl]phosphane
CID 89344875
molecular hydrogen;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one
CID 145180808
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
CID 46738015
2,6-dipyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 102315200

Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The IUPAC name of 3-(1H-pyrrol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (CID 135997587) is 3-(1H-pyrrol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.
What is the SMILES notation for 3-(1H-pyrrol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The canonical SMILES for 3-(1H-pyrrol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is CC1(C)OB(c2ccc3[nH]nc(-c4ccc[nH]4)c3c2)OC1(C)C.
What is the InChIKey of 3-(1H-pyrrol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The InChIKey is KKBJZPQMJRYVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BN3O2/c1-16(2)17(3,4)23-18(22-16)11-7-8-13-12(10-11)15(21-20-13)14-6-5-9-19-14/h5-10,19H,1-4H3,(H,20,21).
What are the key properties of 3-(1H-pyrrol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
3-(1H-pyrrol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole has a molecular weight of 309.18 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is sourced from PubChem (CID 135997587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).