4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate

C25H23Cl2N5O6 — CID 121249328

About 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate

4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate (PubChem CID 121249328) has the molecular formula C25H23Cl2N5O6 and a molecular weight of 560.39 g/mol. Its IUPAC name is 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate.

Molecular Properties

• Compound Name: 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate
• PubChem CID: 121249328
• Molecular Formula: C25H23Cl2N5O6
• Molecular Weight: 560.39 g/mol
• Exact Mass: 559.10
• IUPAC Name: 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate
• SMILES: COc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCO[N+](=O)[O-])cc1
• InChI: InChI=1S/C25H23Cl2N5O6/c1-36-24-22(25(33)29-30-11-14-37-15-12-30)28-31(21-10-9-19(26)16-20(21)27)23(24)18-7-5-17(6-8-18)4-2-3-13-38-32(34)35/h5-10,16H,3,11-15H2,1H3,(H,29,33)
• InChIKey: DEBVYPQVLGODFE-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 120.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.39
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate?

The IUPAC name of 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate (CID 121249328) is 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate.

What is the SMILES notation for 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate?

The canonical SMILES for 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate is COc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCO[N+](=O)[O-])cc1.

What is the InChIKey of 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate?

The InChIKey is DEBVYPQVLGODFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O6/c1-36-24-22(25(33)29-30-11-14-37-15-12-30)28-31(21-10-9-19(26)16-20(21)27)23(24)18-7-5-17(6-8-18)4-2-3-13-38-32(34)35/h5-10,16H,3,11-15H2,1H3,(H,29,33).

What are the key properties of 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate?

4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate has a molecular weight of 560.39 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate is sourced from PubChem (CID 121249328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).