[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate

C22H20Cl2N4O4S — CID 2440314

About [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate

[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate (PubChem CID 2440314) has the molecular formula C22H20Cl2N4O4S and a molecular weight of 507.40 g/mol. Its IUPAC name is [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 2440314
• Molecular Formula: C22H20Cl2N4O4S
• Molecular Weight: 507.40 g/mol
• Exact Mass: 506.06
• IUPAC Name: [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
• SMILES: Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)NNC(=O)c1cccs1
• InChI: InChI=1S/C22H20Cl2N4O4S/c1-13-15(14(2)28(27-13)11-16-17(23)5-3-6-18(16)24)8-9-21(30)32-12-20(29)25-26-22(31)19-7-4-10-33-19/h3-10H,11-12H2,1-2H3,(H,25,29)(H,26,31)/b9-8+
• InChIKey: DZDVSSVKTYQKTO-CMDGGOBGSA-N
• XLogP: 3.93
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.40
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate (CID 2440314) is [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate is Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)NNC(=O)c1cccs1.

What is the InChIKey of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?

The InChIKey is DZDVSSVKTYQKTO-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H20Cl2N4O4S/c1-13-15(14(2)28(27-13)11-16-17(23)5-3-6-18(16)24)8-9-21(30)32-12-20(29)25-26-22(31)19-7-4-10-33-19/h3-10H,11-12H2,1-2H3,(H,25,29)(H,26,31)/b9-8+.

What are the key properties of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?

[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate has a molecular weight of 507.40 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2440314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).