4-[4-[2-(2-chloro-4-fluorophenyl)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-4-methoxypyrazol-3-yl]phenyl]but-3-ynyl nitrate

C25H23ClFN5O7S — CID 121249272

About 4-[4-[2-(2-chloro-4-fluorophenyl)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-4-methoxypyrazol-3-yl]phenyl]but-3-ynyl nitrate

4-[4-[2-(2-chloro-4-fluorophenyl)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-4-methoxypyrazol-3-yl]phenyl]but-3-ynyl nitrate (PubChem CID 121249272) has the molecular formula C25H23ClFN5O7S and a molecular weight of 592.01 g/mol. Its IUPAC name is 4-[4-[2-(2-chloro-4-fluorophenyl)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-4-methoxypyrazol-3-yl]phenyl]but-3-ynyl nitrate.

Molecular Properties

• Compound Name: 4-[4-[2-(2-chloro-4-fluorophenyl)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-4-methoxypyrazol-3-yl]phenyl]but-3-ynyl nitrate
• PubChem CID: 121249272
• Molecular Formula: C25H23ClFN5O7S
• Molecular Weight: 592.01 g/mol
• Exact Mass: 591.10
• IUPAC Name: 4-[4-[2-(2-chloro-4-fluorophenyl)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-4-methoxypyrazol-3-yl]phenyl]but-3-ynyl nitrate
• SMILES: COc1c(C(=O)NN2CCS(=O)(=O)CC2)nn(-c2ccc(F)cc2Cl)c1-c1ccc(C#CCCO[N+](=O)[O-])cc1
• InChI: InChI=1S/C25H23ClFN5O7S/c1-38-24-22(25(33)29-30-11-14-40(36,37)15-12-30)28-31(21-10-9-19(27)16-20(21)26)23(24)18-7-5-17(6-8-18)4-2-3-13-39-32(34)35/h5-10,16H,3,11-15H2,1H3,(H,29,33)
• InChIKey: XBYCWTWLRYZPKK-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 145.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.01
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-chloro-4-fluorophenyl)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-4-methoxypyrazol-3-yl]phenyl]but-3-ynyl nitrate?

The IUPAC name of 4-[4-[2-(2-chloro-4-fluorophenyl)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-4-methoxypyrazol-3-yl]phenyl]but-3-ynyl nitrate (CID 121249272) is 4-[4-[2-(2-chloro-4-fluorophenyl)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-4-methoxypyrazol-3-yl]phenyl]but-3-ynyl nitrate.

What is the SMILES notation for 4-[4-[2-(2-chloro-4-fluorophenyl)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-4-methoxypyrazol-3-yl]phenyl]but-3-ynyl nitrate?

The canonical SMILES for 4-[4-[2-(2-chloro-4-fluorophenyl)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-4-methoxypyrazol-3-yl]phenyl]but-3-ynyl nitrate is COc1c(C(=O)NN2CCS(=O)(=O)CC2)nn(-c2ccc(F)cc2Cl)c1-c1ccc(C#CCCO[N+](=O)[O-])cc1.

What is the InChIKey of 4-[4-[2-(2-chloro-4-fluorophenyl)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-4-methoxypyrazol-3-yl]phenyl]but-3-ynyl nitrate?

The InChIKey is XBYCWTWLRYZPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O7S/c1-38-24-22(25(33)29-30-11-14-40(36,37)15-12-30)28-31(21-10-9-19(27)16-20(21)26)23(24)18-7-5-17(6-8-18)4-2-3-13-39-32(34)35/h5-10,16H,3,11-15H2,1H3,(H,29,33).

What are the key properties of 4-[4-[2-(2-chloro-4-fluorophenyl)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-4-methoxypyrazol-3-yl]phenyl]but-3-ynyl nitrate?

4-[4-[2-(2-chloro-4-fluorophenyl)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-4-methoxypyrazol-3-yl]phenyl]but-3-ynyl nitrate has a molecular weight of 592.01 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(2-chloro-4-fluorophenyl)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)carbamoyl]-4-methoxypyrazol-3-yl]phenyl]but-3-ynyl nitrate is sourced from PubChem (CID 121249272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).