4-[(3R)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C28H21BrClN3O4 — CID 136695760

IUPAC4-[(3R)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@@H]1c1ccccc1Cl
InChIInChI=1S/C28H21BrClN3O4/c29-17-10-11-21-19(14-17)26(16-6-2-1-3-7-16)27(28(37)31-21)22-15-23(18-8-4-5-9-20(18)30)33(32-22)24(34)12-13-25(35)36/h1-11,14,23H,12-13,15H2,(H,31,37)(H,35,36)/t23-/m1/s1
InChIKeyOPIVRLWGCRDIMW-HSZRJFAPSA-N
MW578.85 g/mol
LogP6.15
Rot. Bonds6

About 4-[(3R)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[(3R)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 136695760) has the molecular formula C28H21BrClN3O4 and a molecular weight of 578.85 g/mol. Its IUPAC name is 4-[(3R)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID136695760
Molecular FormulaC28H21BrClN3O4
Molecular Weight578.85 g/mol
Exact Mass577.04
IUPAC Name4-[(3R)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@@H]1c1ccccc1Cl
InChIInChI=1S/C28H21BrClN3O4/c29-17-10-11-21-19(14-17)26(16-6-2-1-3-7-16)27(28(37)31-21)22-15-23(18-8-4-5-9-20(18)30)33(32-22)24(34)12-13-25(35)36/h1-11,14,23H,12-13,15H2,(H,31,37)(H,35,36)/t23-/m1/s1
InChIKeyOPIVRLWGCRDIMW-HSZRJFAPSA-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-[(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)-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-[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-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136752329
3-[(3S)-2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 135933517
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-[3-(3-bromophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 155554669
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
6-bromo-3-[(3S)-3-(4-bromophenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135627138
4-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1387742
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 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) is 4-[(3R)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@@H]1c1ccccc1Cl.
What is the InChIKey of 4-[(3R)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is OPIVRLWGCRDIMW-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H21BrClN3O4/c29-17-10-11-21-19(14-17)26(16-6-2-1-3-7-16)27(28(37)31-21)22-15-23(18-8-4-5-9-20(18)30)33(32-22)24(34)12-13-25(35)36/h1-11,14,23H,12-13,15H2,(H,31,37)(H,35,36)/t23-/m1/s1.
What are the key properties of 4-[(3R)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3R)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-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-[(3R)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 136695760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).