5-[(3S)-5-(3-bromophenyl)-3-(2-chloro-8-ethoxyquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid

C25H23BrClN3O4 — CID 99801594

About 5-[(3S)-5-(3-bromophenyl)-3-(2-chloro-8-ethoxyquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid

5-[(3S)-5-(3-bromophenyl)-3-(2-chloro-8-ethoxyquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (PubChem CID 99801594) has the molecular formula C25H23BrClN3O4 and a molecular weight of 544.83 g/mol. Its IUPAC name is 5-[(3S)-5-(3-bromophenyl)-3-(2-chloro-8-ethoxyquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(3S)-5-(3-bromophenyl)-3-(2-chloro-8-ethoxyquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
• PubChem CID: 99801594
• Molecular Formula: C25H23BrClN3O4
• Molecular Weight: 544.83 g/mol
• Exact Mass: 543.06
• IUPAC Name: 5-[(3S)-5-(3-bromophenyl)-3-(2-chloro-8-ethoxyquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
• SMILES: CCOc1cccc2cc([C@@H]3CC(c4cccc(Br)c4)=NN3C(=O)CCCC(=O)O)c(Cl)nc12
• InChI: InChI=1S/C25H23BrClN3O4/c1-2-34-21-9-4-7-16-13-18(25(27)28-24(16)21)20-14-19(15-6-3-8-17(26)12-15)29-30(20)22(31)10-5-11-23(32)33/h3-4,6-9,12-13,20H,2,5,10-11,14H2,1H3,(H,32,33)/t20-/m0/s1
• InChIKey: ARUZNAPQXLGGGS-FQEVSTJZSA-N
• XLogP: 5.98
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.83
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-5-(3-bromophenyl)-3-(2-chloro-8-ethoxyquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[(3S)-5-(3-bromophenyl)-3-(2-chloro-8-ethoxyquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (CID 99801594) is 5-[(3S)-5-(3-bromophenyl)-3-(2-chloro-8-ethoxyquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[(3S)-5-(3-bromophenyl)-3-(2-chloro-8-ethoxyquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-[(3S)-5-(3-bromophenyl)-3-(2-chloro-8-ethoxyquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is CCOc1cccc2cc([C@@H]3CC(c4cccc(Br)c4)=NN3C(=O)CCCC(=O)O)c(Cl)nc12.

What is the InChIKey of 5-[(3S)-5-(3-bromophenyl)-3-(2-chloro-8-ethoxyquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?

The InChIKey is ARUZNAPQXLGGGS-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23BrClN3O4/c1-2-34-21-9-4-7-16-13-18(25(27)28-24(16)21)20-14-19(15-6-3-8-17(26)12-15)29-30(20)22(31)10-5-11-23(32)33/h3-4,6-9,12-13,20H,2,5,10-11,14H2,1H3,(H,32,33)/t20-/m0/s1.

What are the key properties of 5-[(3S)-5-(3-bromophenyl)-3-(2-chloro-8-ethoxyquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?

5-[(3S)-5-(3-bromophenyl)-3-(2-chloro-8-ethoxyquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid has a molecular weight of 544.83 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-5-(3-bromophenyl)-3-(2-chloro-8-ethoxyquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 99801594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).