4-[3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C28H21BrClN3O4 — CID 156589959

IUPAC4-[3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(C2=C(c3ccccc3)C3C=C(Cl)C=CC3=NC2=O)CC1c1cccc(Br)c1
InChIInChI=1S/C28H21BrClN3O4/c29-18-8-4-7-17(13-18)23-15-22(32-33(23)24(34)11-12-25(35)36)27-26(16-5-2-1-3-6-16)20-14-19(30)9-10-21(20)31-28(27)37/h1-10,13-14,20,23H,11-12,15H2,(H,35,36)
InChIKeyVWFLIFNEPQIMPL-UHFFFAOYSA-N
MW578.85 g/mol
LogP5.69
Rot. Bonds6

About 4-[3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 156589959) has the molecular formula C28H21BrClN3O4 and a molecular weight of 578.85 g/mol. Its IUPAC name is 4-[3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID156589959
Molecular FormulaC28H21BrClN3O4
Molecular Weight578.85 g/mol
Exact Mass577.04
IUPAC Name4-[3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(C2=C(c3ccccc3)C3C=C(Cl)C=CC3=NC2=O)CC1c1cccc(Br)c1
InChIInChI=1S/C28H21BrClN3O4/c29-18-8-4-7-17(13-18)23-15-22(32-33(23)24(34)11-12-25(35)36)27-26(16-5-2-1-3-6-16)20-14-19(30)9-10-21(20)31-28(27)37/h1-10,13-14,20,23H,11-12,15H2,(H,35,36)
InChIKeyVWFLIFNEPQIMPL-UHFFFAOYSA-N
XLogP5.69
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.85
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(6-methyl-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 156591641
6-chloro-3-[2-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-4aH-quinolin-2-one
CID 156589892
4-[3-(3-bromophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 155554669
4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205
4-[(3R)-3-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 96543050
5-[(3R)-3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 136799865
1-[(3S)-3,5-bis(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-(diethylamino)propan-1-one
CID 97099478
3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 46246093
4-[5-(4-chlorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 170949200
4-[(3R)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 935727
4-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3712844
4-[(3S)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136857955

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 156589959) is 4-[3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1N=C(C2=C(c3ccccc3)C3C=C(Cl)C=CC3=NC2=O)CC1c1cccc(Br)c1.
What is the InChIKey of 4-[3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is VWFLIFNEPQIMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrClN3O4/c29-18-8-4-7-17(13-18)23-15-22(32-33(23)24(34)11-12-25(35)36)27-26(16-5-2-1-3-6-16)20-14-19(30)9-10-21(20)31-28(27)37/h1-10,13-14,20,23H,11-12,15H2,(H,35,36).
What are the key properties of 4-[3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 578.85 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 156589959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).