3-(3-amino-3-oxoprop-1-ynyl)-1-(4-methoxyphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide

C26H21N5O5S — CID 10311500

About 3-(3-amino-3-oxoprop-1-ynyl)-1-(4-methoxyphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide

3-(3-amino-3-oxoprop-1-ynyl)-1-(4-methoxyphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide (PubChem CID 10311500) has the molecular formula C26H21N5O5S and a molecular weight of 515.55 g/mol. Its IUPAC name is 3-(3-amino-3-oxoprop-1-ynyl)-1-(4-methoxyphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3-amino-3-oxoprop-1-ynyl)-1-(4-methoxyphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide
• PubChem CID: 10311500
• Molecular Formula: C26H21N5O5S
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.13
• IUPAC Name: 3-(3-amino-3-oxoprop-1-ynyl)-1-(4-methoxyphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide
• SMILES: COc1ccc(-n2nc(C#CC(N)=O)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1
• InChI: InChI=1S/C26H21N5O5S/c1-36-21-13-11-20(12-14-21)31-23(16-19(30-31)10-15-25(27)32)26(33)29-18-8-6-17(7-9-18)22-4-2-3-5-24(22)37(28,34)35/h2-9,11-14,16H,1H3,(H2,27,32)(H,29,33)(H2,28,34,35)
• InChIKey: ZWENMVJMHIEHBZ-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 159.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-3-oxoprop-1-ynyl)-1-(4-methoxyphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide?

The IUPAC name of 3-(3-amino-3-oxoprop-1-ynyl)-1-(4-methoxyphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide (CID 10311500) is 3-(3-amino-3-oxoprop-1-ynyl)-1-(4-methoxyphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide.

What is the SMILES notation for 3-(3-amino-3-oxoprop-1-ynyl)-1-(4-methoxyphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide?

The canonical SMILES for 3-(3-amino-3-oxoprop-1-ynyl)-1-(4-methoxyphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide is COc1ccc(-n2nc(C#CC(N)=O)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1.

What is the InChIKey of 3-(3-amino-3-oxoprop-1-ynyl)-1-(4-methoxyphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide?

The InChIKey is ZWENMVJMHIEHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O5S/c1-36-21-13-11-20(12-14-21)31-23(16-19(30-31)10-15-25(27)32)26(33)29-18-8-6-17(7-9-18)22-4-2-3-5-24(22)37(28,34)35/h2-9,11-14,16H,1H3,(H2,27,32)(H,29,33)(H2,28,34,35).

What are the key properties of 3-(3-amino-3-oxoprop-1-ynyl)-1-(4-methoxyphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide?

3-(3-amino-3-oxoprop-1-ynyl)-1-(4-methoxyphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide has a molecular weight of 515.55 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-amino-3-oxoprop-1-ynyl)-1-(4-methoxyphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 10311500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).