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

C28H22BrN3O4 — CID 155554669

IUPAC4-[3-(3-bromophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)CC1c1cccc(Br)c1
InChIInChI=1S/C28H22BrN3O4/c29-19-10-6-9-18(15-19)23-16-22(31-32(23)24(33)13-14-25(34)35)27-26(17-7-2-1-3-8-17)20-11-4-5-12-21(20)30-28(27)36/h1-12,15,23H,13-14,16H2,(H,30,36)(H,34,35)
InChIKeyDWEGVRDAHLOPJO-UHFFFAOYSA-N
MW544.41 g/mol
LogP5.50
Rot. Bonds6

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

4-[3-(3-bromophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 155554669) has the molecular formula C28H22BrN3O4 and a molecular weight of 544.41 g/mol. Its IUPAC name is 4-[3-(3-bromophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(3-bromophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID155554669
Molecular FormulaC28H22BrN3O4
Molecular Weight544.41 g/mol
Exact Mass543.08
IUPAC Name4-[3-(3-bromophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)CC1c1cccc(Br)c1
InChIInChI=1S/C28H22BrN3O4/c29-19-10-6-9-18(15-19)23-16-22(31-32(23)24(33)13-14-25(34)35)27-26(17-7-2-1-3-8-17)20-11-4-5-12-21(20)30-28(27)36/h1-12,15,23H,13-14,16H2,(H,30,36)(H,34,35)
InChIKeyDWEGVRDAHLOPJO-UHFFFAOYSA-N
XLogP5.50
TPSA102.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.41
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[3-(3-bromophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2872495
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
4-[(3R)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136857956
4-[(3S)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136752329
4-[(3R)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136695760
4-[(3S)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136695761
4-[(3S)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136718573
4-[(3S)-3-(2-methylphenyl)-5-[4-(4-methylphenyl)-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136695098
4-[(3S)-5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136902592
4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3131545
4-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 137131893

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(3-bromophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 155554669) is 4-[3-(3-bromophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(3-bromophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(3-bromophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)CC1c1cccc(Br)c1.
What is the InChIKey of 4-[3-(3-bromophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is DWEGVRDAHLOPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrN3O4/c29-19-10-6-9-18(15-19)23-16-22(31-32(23)24(33)13-14-25(34)35)27-26(17-7-2-1-3-8-17)20-11-4-5-12-21(20)30-28(27)36/h1-12,15,23H,13-14,16H2,(H,30,36)(H,34,35).
What are the key properties of 4-[3-(3-bromophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[3-(3-bromophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 544.41 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 155554669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).