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

C25H21ClN4O — CID 15982749

IUPAC6-(3-aminopropyl)-4-(4-chlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
SMILESNCCCc1cc2c(-c3ccc(Cl)cc3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C25H21ClN4O/c26-19-6-3-15(4-7-19)23-14-28-25(31)24-21-10-16(18-12-29-30-13-18)5-8-20(21)17(2-1-9-27)11-22(23)24/h3-8,10-14H,1-2,9,27H2,(H,28,31)(H,29,30)
InChIKeyRLQWICKPAZBGQK-UHFFFAOYSA-N
MW428.92 g/mol
LogP5.28
Rot. Bonds5

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

6-(3-aminopropyl)-4-(4-chlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one (PubChem CID 15982749) has the molecular formula C25H21ClN4O and a molecular weight of 428.92 g/mol. Its IUPAC name is 6-(3-aminopropyl)-4-(4-chlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name6-(3-aminopropyl)-4-(4-chlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
PubChem CID15982749
Molecular FormulaC25H21ClN4O
Molecular Weight428.92 g/mol
Exact Mass428.14
IUPAC Name6-(3-aminopropyl)-4-(4-chlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
SMILESNCCCc1cc2c(-c3ccc(Cl)cc3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C25H21ClN4O/c26-19-6-3-15(4-7-19)23-14-28-25(31)24-21-10-16(18-12-29-30-13-18)5-8-20(21)17(2-1-9-27)11-22(23)24/h3-8,10-14H,1-2,9,27H2,(H,28,31)(H,29,30)
InChIKeyRLQWICKPAZBGQK-UHFFFAOYSA-N
XLogP5.28
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 55.28
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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Related Compounds

6-(3-aminopropyl)-9-(1H-pyrazol-4-yl)-4-[4-(trifluoromethyl)phenyl]-2H-benzo[h]isoquinolin-1-one
CID 57455487
6-(3-aminopropyl)-4-bromo-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
CID 15982488
6-(hydroxymethyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
CID 15982618
3-[9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-6-yl]propan-1-amine
CID 86635009
2-[[2-(4-chlorophenyl)-4-(1H-pyrazol-4-yl)phenyl]methoxy]ethanamine
CID 71149486
(3S)-3-(4-chlorophenyl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine
CID 69129226
4-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole
CID 118191758
9-chloro-4-(1-methylpyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
CID 15983766
3-amino-1-(4-chlorophenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]propan-1-ol
CID 11990842
3-(5-chloro-1H-indol-3-yl)propan-1-amine;hydrochloride
CID 154878767
3-[4-[3-phenyl-5-(1H-pyrazol-4-yl)-1,6-naphthyridin-2-yl]phenyl]propan-1-amine
CID 123309912
6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indole
CID 170427328

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropyl)-4-(4-chlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 6-(3-aminopropyl)-4-(4-chlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one (CID 15982749) is 6-(3-aminopropyl)-4-(4-chlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 6-(3-aminopropyl)-4-(4-chlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 6-(3-aminopropyl)-4-(4-chlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one is NCCCc1cc2c(-c3ccc(Cl)cc3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12.
What is the InChIKey of 6-(3-aminopropyl)-4-(4-chlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
The InChIKey is RLQWICKPAZBGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O/c26-19-6-3-15(4-7-19)23-14-28-25(31)24-21-10-16(18-12-29-30-13-18)5-8-20(21)17(2-1-9-27)11-22(23)24/h3-8,10-14H,1-2,9,27H2,(H,28,31)(H,29,30).
What are the key properties of 6-(3-aminopropyl)-4-(4-chlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
6-(3-aminopropyl)-4-(4-chlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one has a molecular weight of 428.92 g/mol, XLogP of 5.28, 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-(4-chlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 15982749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).