1-(3-fluorophenyl)-5-[4-[(3-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid

C29H27FN4O8S — CID 83276442

IUPAC1-(3-fluorophenyl)-5-[4-[(3-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
SMILESCOc1cccc(C(=O)Nc2ccc(Oc3c(C)c(C(=O)O)nn3-c3cccc(F)c3)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C29H27FN4O8S/c1-18-26(29(36)37)32-34(22-7-4-6-20(30)16-22)28(18)42-24-10-9-21(31-27(35)19-5-3-8-23(15-19)40-2)17-25(24)43(38,39)33-11-13-41-14-12-33/h3-10,15-17H,11-14H2,1-2H3,(H,31,35)(H,36,37)
InChIKeyYAIZODBBBUDVPQ-UHFFFAOYSA-N
MW610.62 g/mol
LogP4.09
Rot. Bonds9

About 1-(3-fluorophenyl)-5-[4-[(3-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid

1-(3-fluorophenyl)-5-[4-[(3-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid (PubChem CID 83276442) has the molecular formula C29H27FN4O8S and a molecular weight of 610.62 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-5-[4-[(3-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorophenyl)-5-[4-[(3-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
PubChem CID83276442
Molecular FormulaC29H27FN4O8S
Molecular Weight610.62 g/mol
Exact Mass610.15
IUPAC Name1-(3-fluorophenyl)-5-[4-[(3-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
SMILESCOc1cccc(C(=O)Nc2ccc(Oc3c(C)c(C(=O)O)nn3-c3cccc(F)c3)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C29H27FN4O8S/c1-18-26(29(36)37)32-34(22-7-4-6-20(30)16-22)28(18)42-24-10-9-21(31-27(35)19-5-3-8-23(15-19)40-2)17-25(24)43(38,39)33-11-13-41-14-12-33/h3-10,15-17H,11-14H2,1-2H3,(H,31,35)(H,36,37)
InChIKeyYAIZODBBBUDVPQ-UHFFFAOYSA-N
XLogP4.09
TPSA149.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.62
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-(2-ethylphenyl)-5-[4-[(4-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
CID 83276773
5-[4-(cyclobutanecarbonylamino)-2-morpholin-4-ylsulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83285933
1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
CID 83278146
4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide
CID 83277178
1-(3-fluorophenyl)-5-[4-(furan-2-carbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methylpyrazole-3-carboxylic acid
CID 91632987
1-(2-ethylphenyl)-4-methyl-5-[4-[[(2S)-2-methylbutanoyl]amino]-2-morpholin-4-ylsulfonylphenoxy]pyrazole-3-carboxylic acid
CID 98412708
3-fluoro-4-methoxy-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 25438460
5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83276764
5-[2-(butan-2-ylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 83286141
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-methoxybenzamide
CID 7589948
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 98439891
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 98439890

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-5-[4-[(3-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-fluorophenyl)-5-[4-[(3-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid (CID 83276442) is 1-(3-fluorophenyl)-5-[4-[(3-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-fluorophenyl)-5-[4-[(3-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-fluorophenyl)-5-[4-[(3-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid is COc1cccc(C(=O)Nc2ccc(Oc3c(C)c(C(=O)O)nn3-c3cccc(F)c3)c(S(=O)(=O)N3CCOCC3)c2)c1.
What is the InChIKey of 1-(3-fluorophenyl)-5-[4-[(3-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid?
The InChIKey is YAIZODBBBUDVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O8S/c1-18-26(29(36)37)32-34(22-7-4-6-20(30)16-22)28(18)42-24-10-9-21(31-27(35)19-5-3-8-23(15-19)40-2)17-25(24)43(38,39)33-11-13-41-14-12-33/h3-10,15-17H,11-14H2,1-2H3,(H,31,35)(H,36,37).
What are the key properties of 1-(3-fluorophenyl)-5-[4-[(3-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid?
1-(3-fluorophenyl)-5-[4-[(3-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid has a molecular weight of 610.62 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-5-[4-[(3-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 83276442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).