4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C29H23ClFN3O5 — CID 155534691

IUPAC4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(=O)CCC(=O)O)cc1F
InChIInChI=1S/C29H23ClFN3O5/c1-39-24-10-7-17(13-20(24)31)23-15-22(33-34(23)25(35)11-12-26(36)37)28-27(16-5-3-2-4-6-16)19-14-18(30)8-9-21(19)32-29(28)38/h2-10,13-14,23H,11-12,15H2,1H3,(H,32,38)(H,36,37)
InChIKeyHOHNBQZSUDCJBG-UHFFFAOYSA-N
MW547.97 g/mol
LogP5.54
Rot. Bonds7

About 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 155534691) has the molecular formula C29H23ClFN3O5 and a molecular weight of 547.97 g/mol. Its IUPAC name is 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID155534691
Molecular FormulaC29H23ClFN3O5
Molecular Weight547.97 g/mol
Exact Mass547.13
IUPAC Name4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(=O)CCC(=O)O)cc1F
InChIInChI=1S/C29H23ClFN3O5/c1-39-24-10-7-17(13-20(24)31)23-15-22(33-34(23)25(35)11-12-26(36)37)28-27(16-5-3-2-4-6-16)19-14-18(30)8-9-21(19)32-29(28)38/h2-10,13-14,23H,11-12,15H2,1H3,(H,32,38)(H,36,37)
InChIKeyHOHNBQZSUDCJBG-UHFFFAOYSA-N
XLogP5.54
TPSA112.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.97
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 155534691) is 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is COc1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(=O)CCC(=O)O)cc1F.
What is the InChIKey of 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is HOHNBQZSUDCJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN3O5/c1-39-24-10-7-17(13-20(24)31)23-15-22(33-34(23)25(35)11-12-26(36)37)28-27(16-5-3-2-4-6-16)19-14-18(30)8-9-21(19)32-29(28)38/h2-10,13-14,23H,11-12,15H2,1H3,(H,32,38)(H,36,37).
What are the key properties of 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 547.97 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 155534691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).