4-[(3S)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C28H21BrClN3O4 — CID 136857955

IUPAC4-[(3S)-3-(4-bromophenyl)-5-(6-chloro-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)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C28H21BrClN3O4/c29-18-8-6-16(7-9-18)23-15-22(32-33(23)24(34)12-13-25(35)36)27-26(17-4-2-1-3-5-17)20-14-19(30)10-11-21(20)31-28(27)37/h1-11,14,23H,12-13,15H2,(H,31,37)(H,35,36)/t23-/m0/s1
InChIKeyXMGDSIFIWYIZOF-QHCPKHFHSA-N
MW578.85 g/mol
LogP6.15
Rot. Bonds6

About 4-[(3S)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[(3S)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 136857955) has the molecular formula C28H21BrClN3O4 and a molecular weight of 578.85 g/mol. Its IUPAC name is 4-[(3S)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID136857955
Molecular FormulaC28H21BrClN3O4
Molecular Weight578.85 g/mol
Exact Mass577.04
IUPAC Name4-[(3S)-3-(4-bromophenyl)-5-(6-chloro-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)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C28H21BrClN3O4/c29-18-8-6-16(7-9-18)23-15-22(32-33(23)24(34)12-13-25(35)36)27-26(17-4-2-1-3-5-17)20-14-19(30)10-11-21(20)31-28(27)37/h1-11,14,23H,12-13,15H2,(H,31,37)(H,35,36)/t23-/m0/s1
InChIKeyXMGDSIFIWYIZOF-QHCPKHFHSA-N
XLogP6.15
TPSA102.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.85
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[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)-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-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3131545
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-[(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
5-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 135517270
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-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136752329
methyl 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 155549350
4-[5-(4-benzyl-6-chloro-2-oxo-1H-quinolin-3-yl)-3-[4-(4-chlorophenyl)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 156752934
6-chloro-3-[(3R)-3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135903048

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 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) is 4-[(3S)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S)-3-(4-bromophenyl)-5-(6-chloro-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)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of 4-[(3S)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is XMGDSIFIWYIZOF-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H21BrClN3O4/c29-18-8-6-16(7-9-18)23-15-22(32-33(23)24(34)12-13-25(35)36)27-26(17-4-2-1-3-5-17)20-14-19(30)10-11-21(20)31-28(27)37/h1-11,14,23H,12-13,15H2,(H,31,37)(H,35,36)/t23-/m0/s1.
What are the key properties of 4-[(3S)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3S)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 578.85 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 136857955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).