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

C25H20Cl2N4O — CID 15982616

IUPAC6-(3-aminopropyl)-4-(2,4-dichlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
SMILESNCCCc1cc2c(-c3ccc(Cl)cc3Cl)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C25H20Cl2N4O/c26-17-4-6-19(23(27)10-17)22-13-29-25(32)24-20-8-14(16-11-30-31-12-16)3-5-18(20)15(2-1-7-28)9-21(22)24/h3-6,8-13H,1-2,7,28H2,(H,29,32)(H,30,31)
InChIKeyXKEASKIOEKUJCF-UHFFFAOYSA-N
MW463.37 g/mol
LogP5.94
Rot. Bonds5

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

6-(3-aminopropyl)-4-(2,4-dichlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one (PubChem CID 15982616) has the molecular formula C25H20Cl2N4O and a molecular weight of 463.37 g/mol. Its IUPAC name is 6-(3-aminopropyl)-4-(2,4-dichlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name6-(3-aminopropyl)-4-(2,4-dichlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
PubChem CID15982616
Molecular FormulaC25H20Cl2N4O
Molecular Weight463.37 g/mol
Exact Mass462.10
IUPAC Name6-(3-aminopropyl)-4-(2,4-dichlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
SMILESNCCCc1cc2c(-c3ccc(Cl)cc3Cl)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C25H20Cl2N4O/c26-17-4-6-19(23(27)10-17)22-13-29-25(32)24-20-8-14(16-11-30-31-12-16)3-5-18(20)15(2-1-7-28)9-21(22)24/h3-6,8-13H,1-2,7,28H2,(H,29,32)(H,30,31)
InChIKeyXKEASKIOEKUJCF-UHFFFAOYSA-N
XLogP5.94
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 55.94
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-(2,4-dichlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 6-(3-aminopropyl)-4-(2,4-dichlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one (CID 15982616) is 6-(3-aminopropyl)-4-(2,4-dichlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 6-(3-aminopropyl)-4-(2,4-dichlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 6-(3-aminopropyl)-4-(2,4-dichlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one is NCCCc1cc2c(-c3ccc(Cl)cc3Cl)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12.
What is the InChIKey of 6-(3-aminopropyl)-4-(2,4-dichlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
The InChIKey is XKEASKIOEKUJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O/c26-17-4-6-19(23(27)10-17)22-13-29-25(32)24-20-8-14(16-11-30-31-12-16)3-5-18(20)15(2-1-7-28)9-21(22)24/h3-6,8-13H,1-2,7,28H2,(H,29,32)(H,30,31).
What are the key properties of 6-(3-aminopropyl)-4-(2,4-dichlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
6-(3-aminopropyl)-4-(2,4-dichlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one has a molecular weight of 463.37 g/mol, XLogP of 5.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropyl)-4-(2,4-dichlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 15982616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).