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

C25H31N5O5S — CID 155524522

IUPAC5-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C25H31N5O5S/c1-2-35-21-8-4-19(5-9-21)24-18-23(25(31)27-12-3-13-29-14-16-34-17-15-29)28-30(24)20-6-10-22(11-7-20)36(26,32)33/h4-11,18H,2-3,12-17H2,1H3,(H,27,31)(H2,26,32,33)
InChIKeyUBRMHWUNHFUKKD-UHFFFAOYSA-N
MW513.62 g/mol
LogP2.04
Rot. Bonds10

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

5-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide (PubChem CID 155524522) has the molecular formula C25H31N5O5S and a molecular weight of 513.62 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
PubChem CID155524522
Molecular FormulaC25H31N5O5S
Molecular Weight513.62 g/mol
Exact Mass513.20
IUPAC Name5-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C25H31N5O5S/c1-2-35-21-8-4-19(5-9-21)24-18-23(25(31)27-12-3-13-29-14-16-34-17-15-29)28-30(24)20-6-10-22(11-7-20)36(26,32)33/h4-11,18H,2-3,12-17H2,1H3,(H,27,31)(H2,26,32,33)
InChIKeyUBRMHWUNHFUKKD-UHFFFAOYSA-N
XLogP2.04
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 5-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The IUPAC name of 5-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide (CID 155524522) is 5-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide is CCOc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The InChIKey is UBRMHWUNHFUKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-2-35-21-8-4-19(5-9-21)24-18-23(25(31)27-12-3-13-29-14-16-34-17-15-29)28-30(24)20-6-10-22(11-7-20)36(26,32)33/h4-11,18H,2-3,12-17H2,1H3,(H,27,31)(H2,26,32,33).
What are the key properties of 5-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
5-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide has a molecular weight of 513.62 g/mol, XLogP of 2.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 155524522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).