ethyl 4-[(E)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate

C19H26N4O3 — CID 75365138

About ethyl 4-[(E)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate

ethyl 4-[(E)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 75365138) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl 4-[(E)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(E)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
• PubChem CID: 75365138
• Molecular Formula: C19H26N4O3
• Molecular Weight: 358.44 g/mol
• Exact Mass: 358.20
• IUPAC Name: ethyl 4-[(E)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(/C=C/C(=O)Nc2c(C)n[nH]c2C)c(C)n(CC)c1C
• InChI: InChI=1S/C19H26N4O3/c1-7-23-13(5)15(17(14(23)6)19(25)26-8-2)9-10-16(24)20-18-11(3)21-22-12(18)4/h9-10H,7-8H2,1-6H3,(H,20,24)(H,21,22)/b10-9+
• InChIKey: QXTMBYRXEONOJG-MDZDMXLPSA-N
• XLogP: 3.29
• TPSA: 89.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.44
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate?

The IUPAC name of ethyl 4-[(E)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate (CID 75365138) is ethyl 4-[(E)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate.

What is the SMILES notation for ethyl 4-[(E)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate?

The canonical SMILES for ethyl 4-[(E)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1c(/C=C/C(=O)Nc2c(C)n[nH]c2C)c(C)n(CC)c1C.

What is the InChIKey of ethyl 4-[(E)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate?

The InChIKey is QXTMBYRXEONOJG-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-7-23-13(5)15(17(14(23)6)19(25)26-8-2)9-10-16(24)20-18-11(3)21-22-12(18)4/h9-10H,7-8H2,1-6H3,(H,20,24)(H,21,22)/b10-9+.

What are the key properties of ethyl 4-[(E)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate?

ethyl 4-[(E)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(E)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 75365138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).