8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline

C13H10BrN3 — CID 139558404

IUPAC8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline
SMILESCc1cnn(-c2cc3cccc(Br)c3cn2)c1
InChIInChI=1S/C13H10BrN3/c1-9-6-16-17(8-9)13-5-10-3-2-4-12(14)11(10)7-15-13/h2-8H,1H3
InChIKeyUETQODINFDAFGK-UHFFFAOYSA-N
MW288.15 g/mol
LogP3.49
Rot. Bonds1

About 8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline

8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline (PubChem CID 139558404) has the molecular formula C13H10BrN3 and a molecular weight of 288.15 g/mol. Its IUPAC name is 8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline.

Molecular Properties

Compound Name8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline
PubChem CID139558404
Molecular FormulaC13H10BrN3
Molecular Weight288.15 g/mol
Exact Mass287.01
IUPAC Name8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline
SMILESCc1cnn(-c2cc3cccc(Br)c3cn2)c1
InChIInChI=1S/C13H10BrN3/c1-9-6-16-17(8-9)13-5-10-3-2-4-12(14)11(10)7-15-13/h2-8H,1H3
InChIKeyUETQODINFDAFGK-UHFFFAOYSA-N
XLogP3.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline?
The IUPAC name of 8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline (CID 139558404) is 8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline.
What is the SMILES notation for 8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline?
The canonical SMILES for 8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline is Cc1cnn(-c2cc3cccc(Br)c3cn2)c1.
What is the InChIKey of 8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline?
The InChIKey is UETQODINFDAFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3/c1-9-6-16-17(8-9)13-5-10-3-2-4-12(14)11(10)7-15-13/h2-8H,1H3.
What are the key properties of 8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline?
8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline has a molecular weight of 288.15 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-(4-methylpyrazol-1-yl)isoquinoline is sourced from PubChem (CID 139558404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).