2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione;methane;5-methyl-1H-pyrazole

C47H39Cl3N8O4 — CID 157145896

About 2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione;methane;5-methyl-1H-pyrazole

2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione;methane;5-methyl-1H-pyrazole (PubChem CID 157145896) has the molecular formula C47H39Cl3N8O4 and a molecular weight of 886.24 g/mol. Its IUPAC name is 2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione;methane;5-methyl-1H-pyrazole.

Molecular Properties

• Compound Name: 2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione;methane;5-methyl-1H-pyrazole
• PubChem CID: 157145896
• Molecular Formula: C47H39Cl3N8O4
• Molecular Weight: 886.24 g/mol
• Exact Mass: 884.22
• IUPAC Name: 2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione;methane;5-methyl-1H-pyrazole
• SMILES: C.C[C@@H](c1cc2cccc(Cl)c2nc1Cl)N1C(=O)c2ccccc2C1=O.Cc1ccn(-c2nc3c(Cl)cccc3cc2[C@H](C)N2C(=O)c3ccccc3C2=O)n1.Cc1ccn[nH]1
• InChI: InChI=1S/C23H17ClN4O2.C19H12Cl2N2O2.C4H6N2.CH4/c1-13-10-11-27(26-13)21-18(12-15-6-5-9-19(24)20(15)25-21)14(2)28-22(29)16-7-3-4-8-17(16)23(28)30;1-10(23-18(24)12-6-2-3-7-13(12)19(23)25)14-9-11-5-4-8-15(20)16(11)22-17(14)21;1-4-2-3-5-6-4;/h3-12,14H,1-2H3;2-10H,1H3;2-3H,1H3,(H,5,6);1H4/t14-;10-;;/m00../s1
• InChIKey: AKRSUCXDLYRMGC-ZZWHLNRASA-N
• XLogP: 10.99
• TPSA: 147.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.24
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione;methane;5-methyl-1H-pyrazole?

The IUPAC name of 2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione;methane;5-methyl-1H-pyrazole (CID 157145896) is 2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione;methane;5-methyl-1H-pyrazole.

What is the SMILES notation for 2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione;methane;5-methyl-1H-pyrazole?

The canonical SMILES for 2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione;methane;5-methyl-1H-pyrazole is C.C[C@@H](c1cc2cccc(Cl)c2nc1Cl)N1C(=O)c2ccccc2C1=O.Cc1ccn(-c2nc3c(Cl)cccc3cc2[C@H](C)N2C(=O)c3ccccc3C2=O)n1.Cc1ccn[nH]1.

What is the InChIKey of 2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione;methane;5-methyl-1H-pyrazole?

The InChIKey is AKRSUCXDLYRMGC-ZZWHLNRASA-N. The full InChI is InChI=1S/C23H17ClN4O2.C19H12Cl2N2O2.C4H6N2.CH4/c1-13-10-11-27(26-13)21-18(12-15-6-5-9-19(24)20(15)25-21)14(2)28-22(29)16-7-3-4-8-17(16)23(28)30;1-10(23-18(24)12-6-2-3-7-13(12)19(23)25)14-9-11-5-4-8-15(20)16(11)22-17(14)21;1-4-2-3-5-6-4;/h3-12,14H,1-2H3;2-10H,1H3;2-3H,1H3,(H,5,6);1H4/t14-;10-;;/m00../s1.

What are the key properties of 2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione;methane;5-methyl-1H-pyrazole?

2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione;methane;5-methyl-1H-pyrazole has a molecular weight of 886.24 g/mol, XLogP of 10.99, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[8-chloro-2-(3-methylpyrazol-1-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione;methane;5-methyl-1H-pyrazole is sourced from PubChem (CID 157145896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).