3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

C19H22BN3O2 — CID 140816131

IUPAC3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCn1cc(-c2cc3cccc(B4OC(C)(C)C(C)(C)O4)c3cn2)cn1
InChIInChI=1S/C19H22BN3O2/c1-18(2)19(3,4)25-20(24-18)16-8-6-7-13-9-17(21-11-15(13)16)14-10-22-23(5)12-14/h6-12H,1-5H3
InChIKeyGWUZFJQGKVCBHJ-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.93
Rot. Bonds2

About 3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (PubChem CID 140816131) has the molecular formula C19H22BN3O2 and a molecular weight of 335.22 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
PubChem CID140816131
Molecular FormulaC19H22BN3O2
Molecular Weight335.22 g/mol
Exact Mass335.18
IUPAC Name3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCn1cc(-c2cc3cccc(B4OC(C)(C)C(C)(C)O4)c3cn2)cn1
InChIInChI=1S/C19H22BN3O2/c1-18(2)19(3,4)25-20(24-18)16-8-6-7-13-9-17(21-11-15(13)16)14-10-22-23(5)12-14/h6-12H,1-5H3
InChIKeyGWUZFJQGKVCBHJ-UHFFFAOYSA-N
XLogP2.93
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.93
H-Bond Donors ≤ 50
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 3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (CID 140816131) is 3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is Cn1cc(-c2cc3cccc(B4OC(C)(C)C(C)(C)O4)c3cn2)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The InChIKey is GWUZFJQGKVCBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BN3O2/c1-18(2)19(3,4)25-20(24-18)16-8-6-7-13-9-17(21-11-15(13)16)14-10-22-23(5)12-14/h6-12H,1-5H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline has a molecular weight of 335.22 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is sourced from PubChem (CID 140816131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).