5-[2-(cyclopropylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid

C25H21FN4O6S2 — CID 83276587

IUPAC5-[2-(cyclopropylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccc(F)cc2)c1Oc1ccc(NC(=O)c2cccs2)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C25H21FN4O6S2/c1-14-22(25(32)33)28-30(18-9-4-15(26)5-10-18)24(14)36-19-11-8-17(27-23(31)20-3-2-12-37-20)13-21(19)38(34,35)29-16-6-7-16/h2-5,8-13,16,29H,6-7H2,1H3,(H,27,31)(H,32,33)
InChIKeyALFKQNJCYSAQJL-UHFFFAOYSA-N
MW556.60 g/mol
LogP4.56
Rot. Bonds9

About 5-[2-(cyclopropylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid

5-[2-(cyclopropylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid (PubChem CID 83276587) has the molecular formula C25H21FN4O6S2 and a molecular weight of 556.60 g/mol. Its IUPAC name is 5-[2-(cyclopropylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(cyclopropylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
PubChem CID83276587
Molecular FormulaC25H21FN4O6S2
Molecular Weight556.60 g/mol
Exact Mass556.09
IUPAC Name5-[2-(cyclopropylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccc(F)cc2)c1Oc1ccc(NC(=O)c2cccs2)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C25H21FN4O6S2/c1-14-22(25(32)33)28-30(18-9-4-15(26)5-10-18)24(14)36-19-11-8-17(27-23(31)20-3-2-12-37-20)13-21(19)38(34,35)29-16-6-7-16/h2-5,8-13,16,29H,6-7H2,1H3,(H,27,31)(H,32,33)
InChIKeyALFKQNJCYSAQJL-UHFFFAOYSA-N
XLogP4.56
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.60
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[2-(cyclopropylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid (CID 83276587) is 5-[2-(cyclopropylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(cyclopropylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2-(cyclopropylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(-c2ccc(F)cc2)c1Oc1ccc(NC(=O)c2cccs2)cc1S(=O)(=O)NC1CC1.
What is the InChIKey of 5-[2-(cyclopropylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid?
The InChIKey is ALFKQNJCYSAQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O6S2/c1-14-22(25(32)33)28-30(18-9-4-15(26)5-10-18)24(14)36-19-11-8-17(27-23(31)20-3-2-12-37-20)13-21(19)38(34,35)29-16-6-7-16/h2-5,8-13,16,29H,6-7H2,1H3,(H,27,31)(H,32,33).
What are the key properties of 5-[2-(cyclopropylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid?
5-[2-(cyclopropylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid has a molecular weight of 556.60 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropylsulfamoyl)-4-(thiophene-2-carbonylamino)phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 83276587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).