3-(aminomethyl)-7-(4-bromopyrazol-1-yl)-2H-isoquinolin-1-one

C13H11BrN4O — CID 134330986

IUPAC3-(aminomethyl)-7-(4-bromopyrazol-1-yl)-2H-isoquinolin-1-one
SMILESNCc1cc2ccc(-n3cc(Br)cn3)cc2c(=O)[nH]1
InChIInChI=1S/C13H11BrN4O/c14-9-6-16-18(7-9)11-2-1-8-3-10(5-15)17-13(19)12(8)4-11/h1-4,6-7H,5,15H2,(H,17,19)
InChIKeyXZEMXQRNIGHFKS-UHFFFAOYSA-N
MW319.16 g/mol
LogP1.93
Rot. Bonds2

About 3-(aminomethyl)-7-(4-bromopyrazol-1-yl)-2H-isoquinolin-1-one

3-(aminomethyl)-7-(4-bromopyrazol-1-yl)-2H-isoquinolin-1-one (PubChem CID 134330986) has the molecular formula C13H11BrN4O and a molecular weight of 319.16 g/mol. Its IUPAC name is 3-(aminomethyl)-7-(4-bromopyrazol-1-yl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-7-(4-bromopyrazol-1-yl)-2H-isoquinolin-1-one
PubChem CID134330986
Molecular FormulaC13H11BrN4O
Molecular Weight319.16 g/mol
Exact Mass318.01
IUPAC Name3-(aminomethyl)-7-(4-bromopyrazol-1-yl)-2H-isoquinolin-1-one
SMILESNCc1cc2ccc(-n3cc(Br)cn3)cc2c(=O)[nH]1
InChIInChI=1S/C13H11BrN4O/c14-9-6-16-18(7-9)11-2-1-8-3-10(5-15)17-13(19)12(8)4-11/h1-4,6-7H,5,15H2,(H,17,19)
InChIKeyXZEMXQRNIGHFKS-UHFFFAOYSA-N
XLogP1.93
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-7-(4-bromopyrazol-1-yl)-2H-isoquinolin-1-one?
The IUPAC name of 3-(aminomethyl)-7-(4-bromopyrazol-1-yl)-2H-isoquinolin-1-one (CID 134330986) is 3-(aminomethyl)-7-(4-bromopyrazol-1-yl)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(aminomethyl)-7-(4-bromopyrazol-1-yl)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(aminomethyl)-7-(4-bromopyrazol-1-yl)-2H-isoquinolin-1-one is NCc1cc2ccc(-n3cc(Br)cn3)cc2c(=O)[nH]1.
What is the InChIKey of 3-(aminomethyl)-7-(4-bromopyrazol-1-yl)-2H-isoquinolin-1-one?
The InChIKey is XZEMXQRNIGHFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O/c14-9-6-16-18(7-9)11-2-1-8-3-10(5-15)17-13(19)12(8)4-11/h1-4,6-7H,5,15H2,(H,17,19).
What are the key properties of 3-(aminomethyl)-7-(4-bromopyrazol-1-yl)-2H-isoquinolin-1-one?
3-(aminomethyl)-7-(4-bromopyrazol-1-yl)-2H-isoquinolin-1-one has a molecular weight of 319.16 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-7-(4-bromopyrazol-1-yl)-2H-isoquinolin-1-one is sourced from PubChem (CID 134330986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).