4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one

C30H26FN3O5 — CID 58268808

IUPAC4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1ccc2c(Oc3ccc(CC(=O)c4c(C)n(CCO)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIInChI=1S/C30H26FN3O5/c1-19-29(30(37)34(33(19)14-15-35)21-6-4-3-5-7-21)26(36)17-20-8-11-28(24(31)16-20)39-27-12-13-32-25-18-22(38-2)9-10-23(25)27/h3-13,16,18,35H,14-15,17H2,1-2H3
InChIKeyPSNNHXPCEBVSGX-UHFFFAOYSA-N
MW527.55 g/mol
LogP4.85
Rot. Bonds9

About 4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one

4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one (PubChem CID 58268808) has the molecular formula C30H26FN3O5 and a molecular weight of 527.55 g/mol. Its IUPAC name is 4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one
PubChem CID58268808
Molecular FormulaC30H26FN3O5
Molecular Weight527.55 g/mol
Exact Mass527.19
IUPAC Name4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1ccc2c(Oc3ccc(CC(=O)c4c(C)n(CCO)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIInChI=1S/C30H26FN3O5/c1-19-29(30(37)34(33(19)14-15-35)21-6-4-3-5-7-21)26(36)17-20-8-11-28(24(31)16-20)39-27-12-13-32-25-18-22(38-2)9-10-23(25)27/h3-13,16,18,35H,14-15,17H2,1-2H3
InChIKeyPSNNHXPCEBVSGX-UHFFFAOYSA-N
XLogP4.85
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-ethyl-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 58268648
[(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-methylpropanoate
CID 59491042
6-[(dimethylamino)methyl]-4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-2-phenylpyridazin-3-one
CID 58268690
N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxybutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 58268684
[(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-amino-3-methylbutanoate;hydrochloride
CID 66669886
N-[2,5-difluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 72550966
4-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[[ethyl(methyl)amino]methyl]-1-methyl-2-phenylpyrazol-3-one
CID 58268803
3-[2-(3-fluoro-4-quinolin-4-yloxyphenyl)acetyl]-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-one
CID 158614187
[(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl] benzoate
CID 87555556
1-(2,2-dimethylpropyl)-4-[2-[3-fluoro-4-[2-(methylamino)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-5-methyl-2-phenylpyrazol-3-one
CID 58268813
6-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-4-[2-(2-hydroxyethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-5-one
CID 159987689
(2S,3S)-2-amino-4-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;sulfuric acid
CID 68740265

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one (CID 58268808) is 4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one is COc1ccc2c(Oc3ccc(CC(=O)c4c(C)n(CCO)n(-c5ccccc5)c4=O)cc3F)ccnc2c1.
What is the InChIKey of 4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is PSNNHXPCEBVSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O5/c1-19-29(30(37)34(33(19)14-15-35)21-6-4-3-5-7-21)26(36)17-20-8-11-28(24(31)16-20)39-27-12-13-32-25-18-22(38-2)9-10-23(25)27/h3-13,16,18,35H,14-15,17H2,1-2H3.
What are the key properties of 4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one?
4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 527.55 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 58268808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).