1-(3,4-dichlorophenyl)-5-[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]phenyl]pyrazole-3-carboxylic acid

C24H16Cl2F3N3O5S — CID 118735632

IUPAC1-(3,4-dichlorophenyl)-5-[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]phenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C24H16Cl2F3N3O5S/c25-19-10-5-16(11-20(19)26)32-22(12-21(31-32)23(33)34)15-3-1-14(2-4-15)13-30-38(35,36)18-8-6-17(7-9-18)37-24(27,28)29/h1-12,30H,13H2,(H,33,34)
InChIKeyBZBCJMXLJNZJTF-UHFFFAOYSA-N
MW586.38 g/mol
LogP5.92
Rot. Bonds8

About 1-(3,4-dichlorophenyl)-5-[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]phenyl]pyrazole-3-carboxylic acid

1-(3,4-dichlorophenyl)-5-[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]phenyl]pyrazole-3-carboxylic acid (PubChem CID 118735632) has the molecular formula C24H16Cl2F3N3O5S and a molecular weight of 586.38 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-5-[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-5-[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]phenyl]pyrazole-3-carboxylic acid
PubChem CID118735632
Molecular FormulaC24H16Cl2F3N3O5S
Molecular Weight586.38 g/mol
Exact Mass585.01
IUPAC Name1-(3,4-dichlorophenyl)-5-[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]phenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C24H16Cl2F3N3O5S/c25-19-10-5-16(11-20(19)26)32-22(12-21(31-32)23(33)34)15-3-1-14(2-4-15)13-30-38(35,36)18-8-6-17(7-9-18)37-24(27,28)29/h1-12,30H,13H2,(H,33,34)
InChIKeyBZBCJMXLJNZJTF-UHFFFAOYSA-N
XLogP5.92
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.38
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-5-[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3,4-dichlorophenyl)-5-[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]phenyl]pyrazole-3-carboxylic acid (CID 118735632) is 1-(3,4-dichlorophenyl)-5-[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-5-[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dichlorophenyl)-5-[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]phenyl]pyrazole-3-carboxylic acid is O=C(O)c1cc(-c2ccc(CNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-5-[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is BZBCJMXLJNZJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F3N3O5S/c25-19-10-5-16(11-20(19)26)32-22(12-21(31-32)23(33)34)15-3-1-14(2-4-15)13-30-38(35,36)18-8-6-17(7-9-18)37-24(27,28)29/h1-12,30H,13H2,(H,33,34).
What are the key properties of 1-(3,4-dichlorophenyl)-5-[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]phenyl]pyrazole-3-carboxylic acid?
1-(3,4-dichlorophenyl)-5-[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 586.38 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-5-[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 118735632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).