4-[3-[(2-chloro-7-methylquinolin-3-yl)methyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C25H24ClN3O4 — CID 5114199

IUPAC4-[3-[(2-chloro-7-methylquinolin-3-yl)methyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1ccc(C2=NN(C(=O)CCC(=O)O)C(Cc3cc4ccc(C)cc4nc3Cl)C2)cc1
InChIInChI=1S/C25H24ClN3O4/c1-15-3-4-17-12-18(25(26)27-21(17)11-15)13-19-14-22(16-5-7-20(33-2)8-6-16)28-29(19)23(30)9-10-24(31)32/h3-8,11-12,19H,9-10,13-14H2,1-2H3,(H,31,32)
InChIKeyTTZSRLUREQAEQK-UHFFFAOYSA-N
MW465.94 g/mol
LogP4.62
Rot. Bonds7

About 4-[3-[(2-chloro-7-methylquinolin-3-yl)methyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[3-[(2-chloro-7-methylquinolin-3-yl)methyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 5114199) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is 4-[3-[(2-chloro-7-methylquinolin-3-yl)methyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(2-chloro-7-methylquinolin-3-yl)methyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID5114199
Molecular FormulaC25H24ClN3O4
Molecular Weight465.94 g/mol
Exact Mass465.15
IUPAC Name4-[3-[(2-chloro-7-methylquinolin-3-yl)methyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1ccc(C2=NN(C(=O)CCC(=O)O)C(Cc3cc4ccc(C)cc4nc3Cl)C2)cc1
InChIInChI=1S/C25H24ClN3O4/c1-15-3-4-17-12-18(25(26)27-21(17)11-15)13-19-14-22(16-5-7-20(33-2)8-6-16)28-29(19)23(30)9-10-24(31)32/h3-8,11-12,19H,9-10,13-14H2,1-2H3,(H,31,32)
InChIKeyTTZSRLUREQAEQK-UHFFFAOYSA-N
XLogP4.62
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 54.62
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-[(3S)-3-[(2-chloro-8-methylquinolin-3-yl)methyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 42224087
5-[(3S)-3-(2-chloro-7-methylquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 92848135
5-[3-(2-chloro-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3568913
4-[(3R)-3-(2-chloro-7-methylquinolin-3-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 95637367
6-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid
CID 155903578
4-[3-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3693011
4-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 96533978
5-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 40563833
4-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 71844148
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-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
4-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1039093

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-chloro-7-methylquinolin-3-yl)methyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[(2-chloro-7-methylquinolin-3-yl)methyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 5114199) is 4-[3-[(2-chloro-7-methylquinolin-3-yl)methyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[(2-chloro-7-methylquinolin-3-yl)methyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[(2-chloro-7-methylquinolin-3-yl)methyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is COc1ccc(C2=NN(C(=O)CCC(=O)O)C(Cc3cc4ccc(C)cc4nc3Cl)C2)cc1.
What is the InChIKey of 4-[3-[(2-chloro-7-methylquinolin-3-yl)methyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is TTZSRLUREQAEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4/c1-15-3-4-17-12-18(25(26)27-21(17)11-15)13-19-14-22(16-5-7-20(33-2)8-6-16)28-29(19)23(30)9-10-24(31)32/h3-8,11-12,19H,9-10,13-14H2,1-2H3,(H,31,32).
What are the key properties of 4-[3-[(2-chloro-7-methylquinolin-3-yl)methyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[3-[(2-chloro-7-methylquinolin-3-yl)methyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 465.94 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-chloro-7-methylquinolin-3-yl)methyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 5114199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).