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

C23H19BrClN3O3 — CID 92650579

IUPAC4-[(3S)-5-(4-bromophenyl)-3-(2-chloro-8-methylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1cccc2cc([C@@H]3CC(c4ccc(Br)cc4)=NN3C(=O)CCC(=O)O)c(Cl)nc12
InChIInChI=1S/C23H19BrClN3O3/c1-13-3-2-4-15-11-17(23(25)26-22(13)15)19-12-18(14-5-7-16(24)8-6-14)27-28(19)20(29)9-10-21(30)31/h2-8,11,19H,9-10,12H2,1H3,(H,30,31)/t19-/m0/s1
InChIKeyQKIYBDDGEGBPJB-IBGZPJMESA-N
MW500.78 g/mol
LogP5.50
Rot. Bonds5

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

4-[(3S)-5-(4-bromophenyl)-3-(2-chloro-8-methylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 92650579) has the molecular formula C23H19BrClN3O3 and a molecular weight of 500.78 g/mol. Its IUPAC name is 4-[(3S)-5-(4-bromophenyl)-3-(2-chloro-8-methylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S)-5-(4-bromophenyl)-3-(2-chloro-8-methylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID92650579
Molecular FormulaC23H19BrClN3O3
Molecular Weight500.78 g/mol
Exact Mass499.03
IUPAC Name4-[(3S)-5-(4-bromophenyl)-3-(2-chloro-8-methylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1cccc2cc([C@@H]3CC(c4ccc(Br)cc4)=NN3C(=O)CCC(=O)O)c(Cl)nc12
InChIInChI=1S/C23H19BrClN3O3/c1-13-3-2-4-15-11-17(23(25)26-22(13)15)19-12-18(14-5-7-16(24)8-6-14)27-28(19)20(29)9-10-21(30)31/h2-8,11,19H,9-10,12H2,1H3,(H,30,31)/t19-/m0/s1
InChIKeyQKIYBDDGEGBPJB-IBGZPJMESA-N
XLogP5.50
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.78
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3153494
1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 7824641
1-[3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 4033696
4-[(3R)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 99796174
4-[(3S)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 99797619
4-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 132587451
4-[(3S)-3-[(2-chloro-8-methylquinolin-3-yl)methyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 42224087
5-[(3S)-5-(3-bromophenyl)-3-(2-chloro-8-ethoxyquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 99801594
1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41068476
4-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 41039925
4-[(3S)-5-(3-bromophenyl)-3-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97072574
4-[(3R)-5-(4-bromophenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1115269

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-5-(4-bromophenyl)-3-(2-chloro-8-methylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3S)-5-(4-bromophenyl)-3-(2-chloro-8-methylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 92650579) is 4-[(3S)-5-(4-bromophenyl)-3-(2-chloro-8-methylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S)-5-(4-bromophenyl)-3-(2-chloro-8-methylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S)-5-(4-bromophenyl)-3-(2-chloro-8-methylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is Cc1cccc2cc([C@@H]3CC(c4ccc(Br)cc4)=NN3C(=O)CCC(=O)O)c(Cl)nc12.
What is the InChIKey of 4-[(3S)-5-(4-bromophenyl)-3-(2-chloro-8-methylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is QKIYBDDGEGBPJB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H19BrClN3O3/c1-13-3-2-4-15-11-17(23(25)26-22(13)15)19-12-18(14-5-7-16(24)8-6-14)27-28(19)20(29)9-10-21(30)31/h2-8,11,19H,9-10,12H2,1H3,(H,30,31)/t19-/m0/s1.
What are the key properties of 4-[(3S)-5-(4-bromophenyl)-3-(2-chloro-8-methylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3S)-5-(4-bromophenyl)-3-(2-chloro-8-methylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 500.78 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-5-(4-bromophenyl)-3-(2-chloro-8-methylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 92650579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).