3-morpholin-4-ylpropyl 5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate

C25H30N4O6S — CID 155551691

IUPAC3-morpholin-4-ylpropyl 5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
SMILESCCOc1ccc(-c2cc(C(=O)OCCCN3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C25H30N4O6S/c1-2-34-21-8-4-19(5-9-21)24-18-23(25(30)35-15-3-12-28-13-16-33-17-14-28)27-29(24)20-6-10-22(11-7-20)36(26,31)32/h4-11,18H,2-3,12-17H2,1H3,(H2,26,31,32)
InChIKeyOQDFOVAJWLYIQE-UHFFFAOYSA-N
MW514.60 g/mol
LogP2.46
Rot. Bonds10

About 3-morpholin-4-ylpropyl 5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate

3-morpholin-4-ylpropyl 5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate (PubChem CID 155551691) has the molecular formula C25H30N4O6S and a molecular weight of 514.60 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl 5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl 5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
PubChem CID155551691
Molecular FormulaC25H30N4O6S
Molecular Weight514.60 g/mol
Exact Mass514.19
IUPAC Name3-morpholin-4-ylpropyl 5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
SMILESCCOc1ccc(-c2cc(C(=O)OCCCN3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C25H30N4O6S/c1-2-34-21-8-4-19(5-9-21)24-18-23(25(30)35-15-3-12-28-13-16-33-17-14-28)27-29(24)20-6-10-22(11-7-20)36(26,31)32/h4-11,18H,2-3,12-17H2,1H3,(H2,26,31,32)
InChIKeyOQDFOVAJWLYIQE-UHFFFAOYSA-N
XLogP2.46
TPSA125.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl 5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The IUPAC name of 3-morpholin-4-ylpropyl 5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate (CID 155551691) is 3-morpholin-4-ylpropyl 5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for 3-morpholin-4-ylpropyl 5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for 3-morpholin-4-ylpropyl 5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate is CCOc1ccc(-c2cc(C(=O)OCCCN3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 3-morpholin-4-ylpropyl 5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The InChIKey is OQDFOVAJWLYIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6S/c1-2-34-21-8-4-19(5-9-21)24-18-23(25(30)35-15-3-12-28-13-16-33-17-14-28)27-29(24)20-6-10-22(11-7-20)36(26,31)32/h4-11,18H,2-3,12-17H2,1H3,(H2,26,31,32).
What are the key properties of 3-morpholin-4-ylpropyl 5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
3-morpholin-4-ylpropyl 5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate has a molecular weight of 514.60 g/mol, XLogP of 2.46, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropyl 5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 155551691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).