4-bromo-N-[(1-methylpyrazol-4-yl)methyl]isoquinolin-1-amine

C14H13BrN4 — CID 71873759

IUPAC4-bromo-N-[(1-methylpyrazol-4-yl)methyl]isoquinolin-1-amine
SMILESCn1cc(CNc2ncc(Br)c3ccccc23)cn1
InChIInChI=1S/C14H13BrN4/c1-19-9-10(7-18-19)6-16-14-12-5-3-2-4-11(12)13(15)8-17-14/h2-5,7-9H,6H2,1H3,(H,16,17)
InChIKeyLWSURAYVNIZHQY-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.34
Rot. Bonds3

About 4-bromo-N-[(1-methylpyrazol-4-yl)methyl]isoquinolin-1-amine

4-bromo-N-[(1-methylpyrazol-4-yl)methyl]isoquinolin-1-amine (PubChem CID 71873759) has the molecular formula C14H13BrN4 and a molecular weight of 317.19 g/mol. Its IUPAC name is 4-bromo-N-[(1-methylpyrazol-4-yl)methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name4-bromo-N-[(1-methylpyrazol-4-yl)methyl]isoquinolin-1-amine
PubChem CID71873759
Molecular FormulaC14H13BrN4
Molecular Weight317.19 g/mol
Exact Mass316.03
IUPAC Name4-bromo-N-[(1-methylpyrazol-4-yl)methyl]isoquinolin-1-amine
SMILESCn1cc(CNc2ncc(Br)c3ccccc23)cn1
InChIInChI=1S/C14H13BrN4/c1-19-9-10(7-18-19)6-16-14-12-5-3-2-4-11(12)13(15)8-17-14/h2-5,7-9H,6H2,1H3,(H,16,17)
InChIKeyLWSURAYVNIZHQY-UHFFFAOYSA-N
XLogP3.34
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-methylpyrazol-4-yl)methyl]isoquinolin-1-amine?
The IUPAC name of 4-bromo-N-[(1-methylpyrazol-4-yl)methyl]isoquinolin-1-amine (CID 71873759) is 4-bromo-N-[(1-methylpyrazol-4-yl)methyl]isoquinolin-1-amine.
What is the SMILES notation for 4-bromo-N-[(1-methylpyrazol-4-yl)methyl]isoquinolin-1-amine?
The canonical SMILES for 4-bromo-N-[(1-methylpyrazol-4-yl)methyl]isoquinolin-1-amine is Cn1cc(CNc2ncc(Br)c3ccccc23)cn1.
What is the InChIKey of 4-bromo-N-[(1-methylpyrazol-4-yl)methyl]isoquinolin-1-amine?
The InChIKey is LWSURAYVNIZHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4/c1-19-9-10(7-18-19)6-16-14-12-5-3-2-4-11(12)13(15)8-17-14/h2-5,7-9H,6H2,1H3,(H,16,17).
What are the key properties of 4-bromo-N-[(1-methylpyrazol-4-yl)methyl]isoquinolin-1-amine?
4-bromo-N-[(1-methylpyrazol-4-yl)methyl]isoquinolin-1-amine has a molecular weight of 317.19 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1-methylpyrazol-4-yl)methyl]isoquinolin-1-amine is sourced from PubChem (CID 71873759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).