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

C31H32N4O8S — CID 83276773

IUPAC1-(2-ethylphenyl)-5-[4-[(4-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
SMILESCCc1ccccc1-n1nc(C(=O)O)c(C)c1Oc1ccc(NC(=O)c2ccc(OC)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C31H32N4O8S/c1-4-21-7-5-6-8-25(21)35-30(20(2)28(33-35)31(37)38)43-26-14-11-23(32-29(36)22-9-12-24(41-3)13-10-22)19-27(26)44(39,40)34-15-17-42-18-16-34/h5-14,19H,4,15-18H2,1-3H3,(H,32,36)(H,37,38)
InChIKeyVZTCHOGWKYZEOX-UHFFFAOYSA-N
MW620.68 g/mol
LogP4.52
Rot. Bonds10

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

1-(2-ethylphenyl)-5-[4-[(4-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid (PubChem CID 83276773) has the molecular formula C31H32N4O8S and a molecular weight of 620.68 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-5-[4-[(4-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylphenyl)-5-[4-[(4-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
PubChem CID83276773
Molecular FormulaC31H32N4O8S
Molecular Weight620.68 g/mol
Exact Mass620.19
IUPAC Name1-(2-ethylphenyl)-5-[4-[(4-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
SMILESCCc1ccccc1-n1nc(C(=O)O)c(C)c1Oc1ccc(NC(=O)c2ccc(OC)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C31H32N4O8S/c1-4-21-7-5-6-8-25(21)35-30(20(2)28(33-35)31(37)38)43-26-14-11-23(32-29(36)22-9-12-24(41-3)13-10-22)19-27(26)44(39,40)34-15-17-42-18-16-34/h5-14,19H,4,15-18H2,1-3H3,(H,32,36)(H,37,38)
InChIKeyVZTCHOGWKYZEOX-UHFFFAOYSA-N
XLogP4.52
TPSA149.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.68
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-(2-ethylphenyl)-4-methyl-5-[4-[[(2S)-2-methylbutanoyl]amino]-2-morpholin-4-ylsulfonylphenoxy]pyrazole-3-carboxylic acid
CID 98412708
1-(3-fluorophenyl)-5-[4-[(3-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
CID 83276442
1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
CID 83278146
5-[4-(cyclobutanecarbonylamino)-2-morpholin-4-ylsulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83285933
5-[2-(furan-2-ylmethylsulfamoyl)-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxylic acid
CID 91635559
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
5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83276764
1-ethyl-5-[4-[(4-methoxybenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-4-methylpyrazole-3-carboxylic acid
CID 83276391
1-(4-methoxyphenyl)-4-methyl-5-[4-[[(2R)-2-methylbutanoyl]amino]-2-(2-morpholin-4-ylethylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid
CID 98441825
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 100679263
1-(2,4-dimethylphenyl)-5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-(2-methylpropanoylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid
CID 98445258

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-5-[4-[(4-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-ethylphenyl)-5-[4-[(4-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid (CID 83276773) is 1-(2-ethylphenyl)-5-[4-[(4-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethylphenyl)-5-[4-[(4-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-ethylphenyl)-5-[4-[(4-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid is CCc1ccccc1-n1nc(C(=O)O)c(C)c1Oc1ccc(NC(=O)c2ccc(OC)cc2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 1-(2-ethylphenyl)-5-[4-[(4-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid?
The InChIKey is VZTCHOGWKYZEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O8S/c1-4-21-7-5-6-8-25(21)35-30(20(2)28(33-35)31(37)38)43-26-14-11-23(32-29(36)22-9-12-24(41-3)13-10-22)19-27(26)44(39,40)34-15-17-42-18-16-34/h5-14,19H,4,15-18H2,1-3H3,(H,32,36)(H,37,38).
What are the key properties of 1-(2-ethylphenyl)-5-[4-[(4-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid?
1-(2-ethylphenyl)-5-[4-[(4-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid has a molecular weight of 620.68 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-5-[4-[(4-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 83276773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).