4-[(3S)-5-(3-bromophenyl)-3-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C23H20BrN3O4 — CID 97072574

About 4-[(3S)-5-(3-bromophenyl)-3-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[(3S)-5-(3-bromophenyl)-3-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 97072574) has the molecular formula C23H20BrN3O4 and a molecular weight of 482.33 g/mol. Its IUPAC name is 4-[(3S)-5-(3-bromophenyl)-3-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(3S)-5-(3-bromophenyl)-3-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
• PubChem CID: 97072574
• Molecular Formula: C23H20BrN3O4
• Molecular Weight: 482.33 g/mol
• Exact Mass: 481.06
• IUPAC Name: 4-[(3S)-5-(3-bromophenyl)-3-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
• SMILES: Cc1cccc2cc([C@@H]3CC(c4cccc(Br)c4)=NN3C(=O)CCC(=O)O)c(=O)[nH]c12
• InChI: InChI=1S/C23H20BrN3O4/c1-13-4-2-6-15-11-17(23(31)25-22(13)15)19-12-18(14-5-3-7-16(24)10-14)26-27(19)20(28)8-9-21(29)30/h2-7,10-11,19H,8-9,12H2,1H3,(H,25,31)(H,29,30)/t19-/m0/s1
• InChIKey: YJLGTZUUOVXYCU-IBGZPJMESA-N
• XLogP: 4.14
• TPSA: 102.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.33
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-5-(3-bromophenyl)-3-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[(3S)-5-(3-bromophenyl)-3-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 97072574) is 4-[(3S)-5-(3-bromophenyl)-3-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(3S)-5-(3-bromophenyl)-3-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[(3S)-5-(3-bromophenyl)-3-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is Cc1cccc2cc([C@@H]3CC(c4cccc(Br)c4)=NN3C(=O)CCC(=O)O)c(=O)[nH]c12.

What is the InChIKey of 4-[(3S)-5-(3-bromophenyl)-3-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?

The InChIKey is YJLGTZUUOVXYCU-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20BrN3O4/c1-13-4-2-6-15-11-17(23(31)25-22(13)15)19-12-18(14-5-3-7-16(24)10-14)26-27(19)20(28)8-9-21(29)30/h2-7,10-11,19H,8-9,12H2,1H3,(H,25,31)(H,29,30)/t19-/m0/s1.

What are the key properties of 4-[(3S)-5-(3-bromophenyl)-3-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?

4-[(3S)-5-(3-bromophenyl)-3-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 482.33 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-5-(3-bromophenyl)-3-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 97072574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).