6-(2-aminoethyl)-9-(1H-pyrazol-5-yl)-2H-benzo[h]isoquinolin-1-one

C18H16N4O — CID 15982356

IUPAC6-(2-aminoethyl)-9-(1H-pyrazol-5-yl)-2H-benzo[h]isoquinolin-1-one
SMILESNCCc1cc2cc[nH]c(=O)c2c2cc(-c3ccn[nH]3)ccc12
InChIInChI=1S/C18H16N4O/c19-6-3-11-9-13-4-7-20-18(23)17(13)15-10-12(1-2-14(11)15)16-5-8-21-22-16/h1-2,4-5,7-10H,3,6,19H2,(H,20,23)(H,21,22)
InChIKeyWLPRNGUNVGYLOI-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.57
Rot. Bonds3

About 6-(2-aminoethyl)-9-(1H-pyrazol-5-yl)-2H-benzo[h]isoquinolin-1-one

6-(2-aminoethyl)-9-(1H-pyrazol-5-yl)-2H-benzo[h]isoquinolin-1-one (PubChem CID 15982356) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 6-(2-aminoethyl)-9-(1H-pyrazol-5-yl)-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name6-(2-aminoethyl)-9-(1H-pyrazol-5-yl)-2H-benzo[h]isoquinolin-1-one
PubChem CID15982356
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name6-(2-aminoethyl)-9-(1H-pyrazol-5-yl)-2H-benzo[h]isoquinolin-1-one
SMILESNCCc1cc2cc[nH]c(=O)c2c2cc(-c3ccn[nH]3)ccc12
InChIInChI=1S/C18H16N4O/c19-6-3-11-9-13-4-7-20-18(23)17(13)15-10-12(1-2-14(11)15)16-5-8-21-22-16/h1-2,4-5,7-10H,3,6,19H2,(H,20,23)(H,21,22)
InChIKeyWLPRNGUNVGYLOI-UHFFFAOYSA-N
XLogP2.57
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethyl)-9-(1H-pyrazol-5-yl)-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 6-(2-aminoethyl)-9-(1H-pyrazol-5-yl)-2H-benzo[h]isoquinolin-1-one (CID 15982356) is 6-(2-aminoethyl)-9-(1H-pyrazol-5-yl)-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 6-(2-aminoethyl)-9-(1H-pyrazol-5-yl)-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 6-(2-aminoethyl)-9-(1H-pyrazol-5-yl)-2H-benzo[h]isoquinolin-1-one is NCCc1cc2cc[nH]c(=O)c2c2cc(-c3ccn[nH]3)ccc12.
What is the InChIKey of 6-(2-aminoethyl)-9-(1H-pyrazol-5-yl)-2H-benzo[h]isoquinolin-1-one?
The InChIKey is WLPRNGUNVGYLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c19-6-3-11-9-13-4-7-20-18(23)17(13)15-10-12(1-2-14(11)15)16-5-8-21-22-16/h1-2,4-5,7-10H,3,6,19H2,(H,20,23)(H,21,22).
What are the key properties of 6-(2-aminoethyl)-9-(1H-pyrazol-5-yl)-2H-benzo[h]isoquinolin-1-one?
6-(2-aminoethyl)-9-(1H-pyrazol-5-yl)-2H-benzo[h]isoquinolin-1-one has a molecular weight of 304.35 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-9-(1H-pyrazol-5-yl)-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 15982356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).