1-(4-fluorophenyl)-4-methyl-5-[2-(propan-2-ylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]pyrazole-3-carboxylic acid

C25H23FN4O6S2 — CID 90488397

IUPAC1-(4-fluorophenyl)-4-methyl-5-[2-(propan-2-ylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]pyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccc(F)cc2)c1Oc1ccc(NC(=O)c2cccs2)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C25H23FN4O6S2/c1-14(2)29-38(34,35)21-13-17(27-23(31)20-5-4-12-37-20)8-11-19(21)36-24-15(3)22(25(32)33)28-30(24)18-9-6-16(26)7-10-18/h4-14,29H,1-3H3,(H,27,31)(H,32,33)
InChIKeyMIZOXIQOPTWFFB-UHFFFAOYSA-N
MW558.61 g/mol
LogP4.81
Rot. Bonds9

About 1-(4-fluorophenyl)-4-methyl-5-[2-(propan-2-ylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]pyrazole-3-carboxylic acid

1-(4-fluorophenyl)-4-methyl-5-[2-(propan-2-ylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]pyrazole-3-carboxylic acid (PubChem CID 90488397) has the molecular formula C25H23FN4O6S2 and a molecular weight of 558.61 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-methyl-5-[2-(propan-2-ylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-methyl-5-[2-(propan-2-ylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]pyrazole-3-carboxylic acid
PubChem CID90488397
Molecular FormulaC25H23FN4O6S2
Molecular Weight558.61 g/mol
Exact Mass558.10
IUPAC Name1-(4-fluorophenyl)-4-methyl-5-[2-(propan-2-ylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]pyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccc(F)cc2)c1Oc1ccc(NC(=O)c2cccs2)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C25H23FN4O6S2/c1-14(2)29-38(34,35)21-13-17(27-23(31)20-5-4-12-37-20)8-11-19(21)36-24-15(3)22(25(32)33)28-30(24)18-9-6-16(26)7-10-18/h4-14,29H,1-3H3,(H,27,31)(H,32,33)
InChIKeyMIZOXIQOPTWFFB-UHFFFAOYSA-N
XLogP4.81
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-(cyclopropylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 83276587
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(4-fluorobenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 98444597
4-methyl-5-[4-[(2-methylbenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83272831
4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1-phenylpyrazole-3-carboxylic acid
CID 83286124
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-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(2-methoxybenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 98440802
1-(2-ethylphenyl)-4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid
CID 91633379
1-tert-butyl-5-[2-(2-methoxyethylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid
CID 91633258
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(3-methylbutanoylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 98440832
5-[2-(butan-2-ylsulfamoyl)-4-(3-methylbutanoylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 83286145
5-[2-(butan-2-ylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 83286141

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-methyl-5-[2-(propan-2-ylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)-4-methyl-5-[2-(propan-2-ylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]pyrazole-3-carboxylic acid (CID 90488397) is 1-(4-fluorophenyl)-4-methyl-5-[2-(propan-2-ylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-4-methyl-5-[2-(propan-2-ylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)-4-methyl-5-[2-(propan-2-ylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]pyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(-c2ccc(F)cc2)c1Oc1ccc(NC(=O)c2cccs2)cc1S(=O)(=O)NC(C)C.
What is the InChIKey of 1-(4-fluorophenyl)-4-methyl-5-[2-(propan-2-ylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]pyrazole-3-carboxylic acid?
The InChIKey is MIZOXIQOPTWFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O6S2/c1-14(2)29-38(34,35)21-13-17(27-23(31)20-5-4-12-37-20)8-11-19(21)36-24-15(3)22(25(32)33)28-30(24)18-9-6-16(26)7-10-18/h4-14,29H,1-3H3,(H,27,31)(H,32,33).
What are the key properties of 1-(4-fluorophenyl)-4-methyl-5-[2-(propan-2-ylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]pyrazole-3-carboxylic acid?
1-(4-fluorophenyl)-4-methyl-5-[2-(propan-2-ylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]pyrazole-3-carboxylic acid has a molecular weight of 558.61 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-methyl-5-[2-(propan-2-ylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]pyrazole-3-carboxylic acid is sourced from PubChem (CID 90488397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).