1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid

C30H29FN4O7S — CID 83278146

IUPAC1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
SMILESCc1cccc(-n2nc(C(=O)O)c(C)c2Oc2ccc(NC(=O)c3ccccc3F)cc2S(=O)(=O)N2CCOCC2)c1C
InChIInChI=1S/C30H29FN4O7S/c1-18-7-6-10-24(19(18)2)35-29(20(3)27(33-35)30(37)38)42-25-12-11-21(32-28(36)22-8-4-5-9-23(22)31)17-26(25)43(39,40)34-13-15-41-16-14-34/h4-12,17H,13-16H2,1-3H3,(H,32,36)(H,37,38)
InChIKeySQFNAAYGQPMOIK-UHFFFAOYSA-N
MW608.65 g/mol
LogP4.70
Rot. Bonds8

About 1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid

1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid (PubChem CID 83278146) has the molecular formula C30H29FN4O7S and a molecular weight of 608.65 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
PubChem CID83278146
Molecular FormulaC30H29FN4O7S
Molecular Weight608.65 g/mol
Exact Mass608.17
IUPAC Name1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
SMILESCc1cccc(-n2nc(C(=O)O)c(C)c2Oc2ccc(NC(=O)c3ccccc3F)cc2S(=O)(=O)N2CCOCC2)c1C
InChIInChI=1S/C30H29FN4O7S/c1-18-7-6-10-24(19(18)2)35-29(20(3)27(33-35)30(37)38)42-25-12-11-21(32-28(36)22-8-4-5-9-23(22)31)17-26(25)43(39,40)34-13-15-41-16-14-34/h4-12,17H,13-16H2,1-3H3,(H,32,36)(H,37,38)
InChIKeySQFNAAYGQPMOIK-UHFFFAOYSA-N
XLogP4.70
TPSA140.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.65
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid with MolForge

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Related Compounds

5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-[(2-fluorobenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83273575
1-(2-ethylphenyl)-5-[4-[(4-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
CID 83276773
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
5-[4-(cyclobutanecarbonylamino)-2-morpholin-4-ylsulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83285933
5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83276764
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-fluorobenzamide
CID 3363569
5-[2-(tert-butylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
CID 91633356
4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide
CID 83277178
5-[4-[(2-chlorobenzoyl)amino]-2-(4-methylpiperazin-1-yl)sulfonylphenoxy]-1-ethyl-4-methylpyrazole-3-carboxylic acid
CID 83274009
5-[2-(butan-2-ylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
CID 91633270
5-[4-(cyclopentanecarbonylamino)-2-(2-methoxyethylsulfamoyl)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid
CID 83274519

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid (CID 83278146) is 1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid is Cc1cccc(-n2nc(C(=O)O)c(C)c2Oc2ccc(NC(=O)c3ccccc3F)cc2S(=O)(=O)N2CCOCC2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid?
The InChIKey is SQFNAAYGQPMOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O7S/c1-18-7-6-10-24(19(18)2)35-29(20(3)27(33-35)30(37)38)42-25-12-11-21(32-28(36)22-8-4-5-9-23(22)31)17-26(25)43(39,40)34-13-15-41-16-14-34/h4-12,17H,13-16H2,1-3H3,(H,32,36)(H,37,38).
What are the key properties of 1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid?
1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid has a molecular weight of 608.65 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 83278146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).