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

C24H22ClN3O3 — CID 42224087

IUPAC4-[(3S)-3-[(2-chloro-8-methylquinolin-3-yl)methyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1cccc2cc(C[C@H]3CC(c4ccccc4)=NN3C(=O)CCC(=O)O)c(Cl)nc12
InChIInChI=1S/C24H22ClN3O3/c1-15-6-5-9-17-12-18(24(25)26-23(15)17)13-19-14-20(16-7-3-2-4-8-16)27-28(19)21(29)10-11-22(30)31/h2-9,12,19H,10-11,13-14H2,1H3,(H,30,31)/t19-/m0/s1
InChIKeyZXRIGRCNEIIGGS-IBGZPJMESA-N
MW435.91 g/mol
LogP4.61
Rot. Bonds6

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

4-[(3S)-3-[(2-chloro-8-methylquinolin-3-yl)methyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 42224087) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is 4-[(3S)-3-[(2-chloro-8-methylquinolin-3-yl)methyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S)-3-[(2-chloro-8-methylquinolin-3-yl)methyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID42224087
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC Name4-[(3S)-3-[(2-chloro-8-methylquinolin-3-yl)methyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1cccc2cc(C[C@H]3CC(c4ccccc4)=NN3C(=O)CCC(=O)O)c(Cl)nc12
InChIInChI=1S/C24H22ClN3O3/c1-15-6-5-9-17-12-18(24(25)26-23(15)17)13-19-14-20(16-7-3-2-4-8-16)27-28(19)21(29)10-11-22(30)31/h2-9,12,19H,10-11,13-14H2,1H3,(H,30,31)/t19-/m0/s1
InChIKeyZXRIGRCNEIIGGS-IBGZPJMESA-N
XLogP4.61
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 54.61
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-[(3S)-5-(4-bromophenyl)-3-(2-chloro-8-methylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 92650579
4-[3-[(2-chloro-7-methylquinolin-3-yl)methyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 5114199
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-[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3153494
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-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205
2-chloro-3-ethyl-8-methylquinoline
CID 18523984
4-[(3R)-3-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 96543050
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[(2-chloro-8-methylquinolin-3-yl)methyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3S)-3-[(2-chloro-8-methylquinolin-3-yl)methyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 42224087) is 4-[(3S)-3-[(2-chloro-8-methylquinolin-3-yl)methyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S)-3-[(2-chloro-8-methylquinolin-3-yl)methyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S)-3-[(2-chloro-8-methylquinolin-3-yl)methyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is Cc1cccc2cc(C[C@H]3CC(c4ccccc4)=NN3C(=O)CCC(=O)O)c(Cl)nc12.
What is the InChIKey of 4-[(3S)-3-[(2-chloro-8-methylquinolin-3-yl)methyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is ZXRIGRCNEIIGGS-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-15-6-5-9-17-12-18(24(25)26-23(15)17)13-19-14-20(16-7-3-2-4-8-16)27-28(19)21(29)10-11-22(30)31/h2-9,12,19H,10-11,13-14H2,1H3,(H,30,31)/t19-/m0/s1.
What are the key properties of 4-[(3S)-3-[(2-chloro-8-methylquinolin-3-yl)methyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3S)-3-[(2-chloro-8-methylquinolin-3-yl)methyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 435.91 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[(2-chloro-8-methylquinolin-3-yl)methyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 42224087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).