4-[[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid

C20H25N3O5 — CID 166396144

About 4-[[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid

4-[[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 166396144) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-[[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid
• PubChem CID: 166396144
• Molecular Formula: C20H25N3O5
• Molecular Weight: 387.44 g/mol
• Exact Mass: 387.18
• IUPAC Name: 4-[[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid
• SMILES: COc1cc(/C=C/C(=O)NCc2cnn(C)c2C(=O)O)ccc1OCC(C)C
• InChI: InChI=1S/C20H25N3O5/c1-13(2)12-28-16-7-5-14(9-17(16)27-4)6-8-18(24)21-10-15-11-22-23(3)19(15)20(25)26/h5-9,11,13H,10,12H2,1-4H3,(H,21,24)(H,25,26)/b8-6+
• InChIKey: YEWXWGLRBXOYKL-SOFGYWHQSA-N
• XLogP: 2.49
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.44
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid?

The IUPAC name of 4-[[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid (CID 166396144) is 4-[[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid.

What is the SMILES notation for 4-[[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid?

The canonical SMILES for 4-[[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid is COc1cc(/C=C/C(=O)NCc2cnn(C)c2C(=O)O)ccc1OCC(C)C.

What is the InChIKey of 4-[[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid?

The InChIKey is YEWXWGLRBXOYKL-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-13(2)12-28-16-7-5-14(9-17(16)27-4)6-8-18(24)21-10-15-11-22-23(3)19(15)20(25)26/h5-9,11,13H,10,12H2,1-4H3,(H,21,24)(H,25,26)/b8-6+.

What are the key properties of 4-[[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid?

4-[[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 166396144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).