4-[(3S)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C23H19Cl2N3O4 — CID 99797619

IUPAC4-[(3S)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1cccc2cc([C@@H]3CC(c4cccc(Cl)c4)=NN3C(=O)CCC(=O)O)c(Cl)nc12
InChIInChI=1S/C23H19Cl2N3O4/c1-32-19-7-3-5-14-11-16(23(25)26-22(14)19)18-12-17(13-4-2-6-15(24)10-13)27-28(18)20(29)8-9-21(30)31/h2-7,10-11,18H,8-9,12H2,1H3,(H,30,31)/t18-/m0/s1
InChIKeyZTMFGDBJRHICLO-SFHVURJKSA-N
MW472.33 g/mol
LogP5.09
Rot. Bonds6

About 4-[(3S)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[(3S)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 99797619) has the molecular formula C23H19Cl2N3O4 and a molecular weight of 472.33 g/mol. Its IUPAC name is 4-[(3S)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID99797619
Molecular FormulaC23H19Cl2N3O4
Molecular Weight472.33 g/mol
Exact Mass471.08
IUPAC Name4-[(3S)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1cccc2cc([C@@H]3CC(c4cccc(Cl)c4)=NN3C(=O)CCC(=O)O)c(Cl)nc12
InChIInChI=1S/C23H19Cl2N3O4/c1-32-19-7-3-5-14-11-16(23(25)26-22(14)19)18-12-17(13-4-2-6-15(24)10-13)27-28(18)20(29)8-9-21(30)31/h2-7,10-11,18H,8-9,12H2,1H3,(H,30,31)/t18-/m0/s1
InChIKeyZTMFGDBJRHICLO-SFHVURJKSA-N
XLogP5.09
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.33
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 132587451
[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 86819945
5-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 86820229
4-[(3R)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 99796174
[(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 99797634
5-[(3S)-5-(3-bromophenyl)-3-(2-chloro-8-ethoxyquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 99801594
4-[(3S)-5-(4-bromophenyl)-3-(2-chloro-8-methylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 92650579
4-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 71668528
4-[(3R)-5-(3-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97032359
4-[3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3693011
4-[(3R)-3-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145856
1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41068476

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3S)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 99797619) is 4-[(3S)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is COc1cccc2cc([C@@H]3CC(c4cccc(Cl)c4)=NN3C(=O)CCC(=O)O)c(Cl)nc12.
What is the InChIKey of 4-[(3S)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is ZTMFGDBJRHICLO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H19Cl2N3O4/c1-32-19-7-3-5-14-11-16(23(25)26-22(14)19)18-12-17(13-4-2-6-15(24)10-13)27-28(18)20(29)8-9-21(30)31/h2-7,10-11,18H,8-9,12H2,1H3,(H,30,31)/t18-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3S)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 472.33 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 99797619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).