(3,5-dichloro-4-methoxyphenyl) 4-methyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate

C18H15Cl2N3O5S — CID 91133842

IUPAC(3,5-dichloro-4-methoxyphenyl) 4-methyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
SMILESCOc1c(Cl)cc(OC(=O)c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C)cc1Cl
InChIInChI=1S/C18H15Cl2N3O5S/c1-10-9-23(11-3-5-13(6-4-11)29(21,25)26)22-16(10)18(24)28-12-7-14(19)17(27-2)15(20)8-12/h3-9H,1-2H3,(H2,21,25,26)
InChIKeyDSZUBJGDMXWIEA-UHFFFAOYSA-N
MW456.31 g/mol
LogP3.36
Rot. Bonds5

About (3,5-dichloro-4-methoxyphenyl) 4-methyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate

(3,5-dichloro-4-methoxyphenyl) 4-methyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate (PubChem CID 91133842) has the molecular formula C18H15Cl2N3O5S and a molecular weight of 456.31 g/mol. Its IUPAC name is (3,5-dichloro-4-methoxyphenyl) 4-methyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name(3,5-dichloro-4-methoxyphenyl) 4-methyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
PubChem CID91133842
Molecular FormulaC18H15Cl2N3O5S
Molecular Weight456.31 g/mol
Exact Mass455.01
IUPAC Name(3,5-dichloro-4-methoxyphenyl) 4-methyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
SMILESCOc1c(Cl)cc(OC(=O)c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C)cc1Cl
InChIInChI=1S/C18H15Cl2N3O5S/c1-10-9-23(11-3-5-13(6-4-11)29(21,25)26)22-16(10)18(24)28-12-7-14(19)17(27-2)15(20)8-12/h3-9H,1-2H3,(H2,21,25,26)
InChIKeyDSZUBJGDMXWIEA-UHFFFAOYSA-N
XLogP3.36
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-4-methoxyphenyl) 4-methyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The IUPAC name of (3,5-dichloro-4-methoxyphenyl) 4-methyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate (CID 91133842) is (3,5-dichloro-4-methoxyphenyl) 4-methyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for (3,5-dichloro-4-methoxyphenyl) 4-methyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for (3,5-dichloro-4-methoxyphenyl) 4-methyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate is COc1c(Cl)cc(OC(=O)c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C)cc1Cl.
What is the InChIKey of (3,5-dichloro-4-methoxyphenyl) 4-methyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The InChIKey is DSZUBJGDMXWIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O5S/c1-10-9-23(11-3-5-13(6-4-11)29(21,25)26)22-16(10)18(24)28-12-7-14(19)17(27-2)15(20)8-12/h3-9H,1-2H3,(H2,21,25,26).
What are the key properties of (3,5-dichloro-4-methoxyphenyl) 4-methyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
(3,5-dichloro-4-methoxyphenyl) 4-methyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate has a molecular weight of 456.31 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-4-methoxyphenyl) 4-methyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 91133842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).