6-(3-aminopropyl)-4-bromo-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one

C19H17BrN4O — CID 15982488

IUPAC6-(3-aminopropyl)-4-bromo-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
SMILESNCCCc1cc2c(Br)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C19H17BrN4O/c20-17-10-22-19(25)18-15-6-11(13-8-23-24-9-13)3-4-14(15)12(2-1-5-21)7-16(17)18/h3-4,6-10H,1-2,5,21H2,(H,22,25)(H,23,24)
InChIKeyQVNAEWDNNFUYSB-UHFFFAOYSA-N
MW397.28 g/mol
LogP3.73
Rot. Bonds4

About 6-(3-aminopropyl)-4-bromo-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one

6-(3-aminopropyl)-4-bromo-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one (PubChem CID 15982488) has the molecular formula C19H17BrN4O and a molecular weight of 397.28 g/mol. Its IUPAC name is 6-(3-aminopropyl)-4-bromo-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name6-(3-aminopropyl)-4-bromo-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
PubChem CID15982488
Molecular FormulaC19H17BrN4O
Molecular Weight397.28 g/mol
Exact Mass396.06
IUPAC Name6-(3-aminopropyl)-4-bromo-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
SMILESNCCCc1cc2c(Br)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C19H17BrN4O/c20-17-10-22-19(25)18-15-6-11(13-8-23-24-9-13)3-4-14(15)12(2-1-5-21)7-16(17)18/h3-4,6-10H,1-2,5,21H2,(H,22,25)(H,23,24)
InChIKeyQVNAEWDNNFUYSB-UHFFFAOYSA-N
XLogP3.73
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 53.73
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-(3-aminopropyl)-4-bromo-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 6-(3-aminopropyl)-4-bromo-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one (CID 15982488) is 6-(3-aminopropyl)-4-bromo-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 6-(3-aminopropyl)-4-bromo-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 6-(3-aminopropyl)-4-bromo-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one is NCCCc1cc2c(Br)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12.
What is the InChIKey of 6-(3-aminopropyl)-4-bromo-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
The InChIKey is QVNAEWDNNFUYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O/c20-17-10-22-19(25)18-15-6-11(13-8-23-24-9-13)3-4-14(15)12(2-1-5-21)7-16(17)18/h3-4,6-10H,1-2,5,21H2,(H,22,25)(H,23,24).
What are the key properties of 6-(3-aminopropyl)-4-bromo-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
6-(3-aminopropyl)-4-bromo-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one has a molecular weight of 397.28 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropyl)-4-bromo-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 15982488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).