[4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-propan-2-ylpyrazol-5-yl] 3-amino-2-(methyliminomethyl)but-2-enoate

C26H33ClN4O6S — CID 147863983

About [4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-propan-2-ylpyrazol-5-yl] 3-amino-2-(methyliminomethyl)but-2-enoate

[4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-propan-2-ylpyrazol-5-yl] 3-amino-2-(methyliminomethyl)but-2-enoate (PubChem CID 147863983) has the molecular formula C26H33ClN4O6S and a molecular weight of 565.09 g/mol. Its IUPAC name is [4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-propan-2-ylpyrazol-5-yl] 3-amino-2-(methyliminomethyl)but-2-enoate.

Molecular Properties

• Compound Name: [4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-propan-2-ylpyrazol-5-yl] 3-amino-2-(methyliminomethyl)but-2-enoate
• PubChem CID: 147863983
• Molecular Formula: C26H33ClN4O6S
• Molecular Weight: 565.09 g/mol
• Exact Mass: 564.18
• IUPAC Name: [4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-propan-2-ylpyrazol-5-yl] 3-amino-2-(methyliminomethyl)but-2-enoate
• SMILES: CCOCc1c(S(C)(=O)=O)ccc(C(=O)c2c(C3CC3)nn(C(C)C)c2OC(=O)C(/C=N/C)=C(C)N)c1Cl
• InChI: InChI=1S/C26H33ClN4O6S/c1-7-36-13-19-20(38(6,34)35)11-10-17(22(19)27)24(32)21-23(16-8-9-16)30-31(14(2)3)25(21)37-26(33)18(12-29-5)15(4)28/h10-12,14,16H,7-9,13,28H2,1-6H3/b18-15?,29-12+
• InChIKey: DPUQOPQNRURZPQ-PQHGMSCUSA-N
• XLogP: 4.00
• TPSA: 142.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.09
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-propan-2-ylpyrazol-5-yl] 3-amino-2-(methyliminomethyl)but-2-enoate?

The IUPAC name of [4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-propan-2-ylpyrazol-5-yl] 3-amino-2-(methyliminomethyl)but-2-enoate (CID 147863983) is [4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-propan-2-ylpyrazol-5-yl] 3-amino-2-(methyliminomethyl)but-2-enoate.

What is the SMILES notation for [4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-propan-2-ylpyrazol-5-yl] 3-amino-2-(methyliminomethyl)but-2-enoate?

The canonical SMILES for [4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-propan-2-ylpyrazol-5-yl] 3-amino-2-(methyliminomethyl)but-2-enoate is CCOCc1c(S(C)(=O)=O)ccc(C(=O)c2c(C3CC3)nn(C(C)C)c2OC(=O)C(/C=N/C)=C(C)N)c1Cl.

What is the InChIKey of [4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-propan-2-ylpyrazol-5-yl] 3-amino-2-(methyliminomethyl)but-2-enoate?

The InChIKey is DPUQOPQNRURZPQ-PQHGMSCUSA-N. The full InChI is InChI=1S/C26H33ClN4O6S/c1-7-36-13-19-20(38(6,34)35)11-10-17(22(19)27)24(32)21-23(16-8-9-16)30-31(14(2)3)25(21)37-26(33)18(12-29-5)15(4)28/h10-12,14,16H,7-9,13,28H2,1-6H3/b18-15?,29-12+.

What are the key properties of [4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-propan-2-ylpyrazol-5-yl] 3-amino-2-(methyliminomethyl)but-2-enoate?

[4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-propan-2-ylpyrazol-5-yl] 3-amino-2-(methyliminomethyl)but-2-enoate has a molecular weight of 565.09 g/mol, XLogP of 4.00, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-propan-2-ylpyrazol-5-yl] 3-amino-2-(methyliminomethyl)but-2-enoate is sourced from PubChem (CID 147863983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).