4-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C24H21ClFN3O4 — CID 96533978

IUPAC4-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCCOc1ccc2cc([C@H]3CC(c4ccc(F)cc4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1
InChIInChI=1S/C24H21ClFN3O4/c1-2-33-17-8-5-15-11-18(24(25)27-19(15)12-17)21-13-20(14-3-6-16(26)7-4-14)28-29(21)22(30)9-10-23(31)32/h3-8,11-12,21H,2,9-10,13H2,1H3,(H,31,32)/t21-/m1/s1
InChIKeyYIJYQSXOPJJCSG-OAQYLSRUSA-N
MW469.90 g/mol
LogP4.97
Rot. Bonds7

About 4-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 96533978) has the molecular formula C24H21ClFN3O4 and a molecular weight of 469.90 g/mol. Its IUPAC name is 4-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID96533978
Molecular FormulaC24H21ClFN3O4
Molecular Weight469.90 g/mol
Exact Mass469.12
IUPAC Name4-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCCOc1ccc2cc([C@H]3CC(c4ccc(F)cc4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1
InChIInChI=1S/C24H21ClFN3O4/c1-2-33-17-8-5-15-11-18(24(25)27-19(15)12-17)21-13-20(14-3-6-16(26)7-4-14)28-29(21)22(30)9-10-23(31)32/h3-8,11-12,21H,2,9-10,13H2,1H3,(H,31,32)/t21-/m1/s1
InChIKeyYIJYQSXOPJJCSG-OAQYLSRUSA-N
XLogP4.97
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 54.97
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

1-[(3S)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 96533971
6-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid
CID 155903578
1-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 23767044
5-[(3R)-5-(3-bromophenyl)-3-(2-chloro-7-ethoxyquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 98144999
6-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-iodophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid
CID 155903582
4-[(3R)-3-(7-ethoxy-2-oxo-1H-quinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 42064855
4-[(3R)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 99796174
5-[(3S)-3-(2-chloro-7-methylquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 92848135
4-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 71844148
1-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97058526
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-[(3R)-3-(2-chloro-7-methylquinolin-3-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 95637367

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 96533978) is 4-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is CCOc1ccc2cc([C@H]3CC(c4ccc(F)cc4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1.
What is the InChIKey of 4-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is YIJYQSXOPJJCSG-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H21ClFN3O4/c1-2-33-17-8-5-15-11-18(24(25)27-19(15)12-17)21-13-20(14-3-6-16(26)7-4-14)28-29(21)22(30)9-10-23(31)32/h3-8,11-12,21H,2,9-10,13H2,1H3,(H,31,32)/t21-/m1/s1.
What are the key properties of 4-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 469.90 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 96533978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).