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

C26H21F3N4O — CID 57455487

IUPAC6-(3-aminopropyl)-9-(1H-pyrazol-4-yl)-4-[4-(trifluoromethyl)phenyl]-2H-benzo[h]isoquinolin-1-one
SMILESNCCCc1cc2c(-c3ccc(C(F)(F)F)cc3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C26H21F3N4O/c27-26(28,29)19-6-3-15(4-7-19)23-14-31-25(34)24-21-10-16(18-12-32-33-13-18)5-8-20(21)17(2-1-9-30)11-22(23)24/h3-8,10-14H,1-2,9,30H2,(H,31,34)(H,32,33)
InChIKeyODGUJGLXTHXRCW-UHFFFAOYSA-N
MW462.48 g/mol
LogP5.65
Rot. Bonds5

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

6-(3-aminopropyl)-9-(1H-pyrazol-4-yl)-4-[4-(trifluoromethyl)phenyl]-2H-benzo[h]isoquinolin-1-one (PubChem CID 57455487) has the molecular formula C26H21F3N4O and a molecular weight of 462.48 g/mol. Its IUPAC name is 6-(3-aminopropyl)-9-(1H-pyrazol-4-yl)-4-[4-(trifluoromethyl)phenyl]-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name6-(3-aminopropyl)-9-(1H-pyrazol-4-yl)-4-[4-(trifluoromethyl)phenyl]-2H-benzo[h]isoquinolin-1-one
PubChem CID57455487
Molecular FormulaC26H21F3N4O
Molecular Weight462.48 g/mol
Exact Mass462.17
IUPAC Name6-(3-aminopropyl)-9-(1H-pyrazol-4-yl)-4-[4-(trifluoromethyl)phenyl]-2H-benzo[h]isoquinolin-1-one
SMILESNCCCc1cc2c(-c3ccc(C(F)(F)F)cc3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C26H21F3N4O/c27-26(28,29)19-6-3-15(4-7-19)23-14-31-25(34)24-21-10-16(18-12-32-33-13-18)5-8-20(21)17(2-1-9-30)11-22(23)24/h3-8,10-14H,1-2,9,30H2,(H,31,34)(H,32,33)
InChIKeyODGUJGLXTHXRCW-UHFFFAOYSA-N
XLogP5.65
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 55.65
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)-4-bromo-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
CID 15982488
3-[9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-6-yl]propan-1-amine
CID 86635009
2-[6-(trifluoromethyl)-2H-indazol-3-yl]ethanamine
CID 76846281
5-hydroxy-4-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 71375592
1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]triazole
CID 150482255
9-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3-aminopropyl)-4-bromo-2H-benzo[h]isoquinolin-1-one
CID 143393382
2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 136962194
3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-1-amine
CID 53434374
N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 58082338
N-(2-hydroxyethyl)-3-oxo-2-(1H-pyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 142411158
2-[[2-(4-chlorophenyl)-4-(1H-pyrazol-4-yl)phenyl]methoxy]ethanamine
CID 71149486
4-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole
CID 130466741

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropyl)-9-(1H-pyrazol-4-yl)-4-[4-(trifluoromethyl)phenyl]-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 6-(3-aminopropyl)-9-(1H-pyrazol-4-yl)-4-[4-(trifluoromethyl)phenyl]-2H-benzo[h]isoquinolin-1-one (CID 57455487) is 6-(3-aminopropyl)-9-(1H-pyrazol-4-yl)-4-[4-(trifluoromethyl)phenyl]-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 6-(3-aminopropyl)-9-(1H-pyrazol-4-yl)-4-[4-(trifluoromethyl)phenyl]-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 6-(3-aminopropyl)-9-(1H-pyrazol-4-yl)-4-[4-(trifluoromethyl)phenyl]-2H-benzo[h]isoquinolin-1-one is NCCCc1cc2c(-c3ccc(C(F)(F)F)cc3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12.
What is the InChIKey of 6-(3-aminopropyl)-9-(1H-pyrazol-4-yl)-4-[4-(trifluoromethyl)phenyl]-2H-benzo[h]isoquinolin-1-one?
The InChIKey is ODGUJGLXTHXRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O/c27-26(28,29)19-6-3-15(4-7-19)23-14-31-25(34)24-21-10-16(18-12-32-33-13-18)5-8-20(21)17(2-1-9-30)11-22(23)24/h3-8,10-14H,1-2,9,30H2,(H,31,34)(H,32,33).
What are the key properties of 6-(3-aminopropyl)-9-(1H-pyrazol-4-yl)-4-[4-(trifluoromethyl)phenyl]-2H-benzo[h]isoquinolin-1-one?
6-(3-aminopropyl)-9-(1H-pyrazol-4-yl)-4-[4-(trifluoromethyl)phenyl]-2H-benzo[h]isoquinolin-1-one has a molecular weight of 462.48 g/mol, XLogP of 5.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropyl)-9-(1H-pyrazol-4-yl)-4-[4-(trifluoromethyl)phenyl]-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 57455487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).