About (4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
(4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one (PubChem CID 135723923) has the molecular formula C23H30N6O
and a molecular weight of 406.53 g/mol. Its IUPAC name is (4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one.
Molecular Properties
| Compound Name | (4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one |
|---|
| PubChem CID | 135723923 |
|---|
| Molecular Formula | C23H30N6O |
|---|
| Molecular Weight | 406.53 g/mol |
|---|
| Exact Mass | 406.25 |
|---|
| IUPAC Name | (4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one |
|---|
| SMILES | CCN(CC)CCCc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2cccnn2)c1C1CC1 |
|---|
| InChI | InChI=1S/C23H30N6O/c1-4-29(5-2)13-7-8-17-15(3)25-20(21(17)16-10-11-16)14-18-22(27-28-23(18)30)19-9-6-12-24-26-19/h6,9,12,14,16,25H,4-5,7-8,10-11,13H2,1-3H3,(H,28,30)/b18-14+ |
|---|
| InChIKey | LNRSIFUEHKCENZ-NBVRZTHBSA-N |
|---|
| XLogP | 3.18 |
|---|
| TPSA | 86.27 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 406.53 |
| LogP ≤ 5 | 3.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one (CID 135723923) is (4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one is CCN(CC)CCCc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2cccnn2)c1C1CC1.
What is the InChIKey of (4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?
The InChIKey is LNRSIFUEHKCENZ-NBVRZTHBSA-N. The full InChI is InChI=1S/C23H30N6O/c1-4-29(5-2)13-7-8-17-15(3)25-20(21(17)16-10-11-16)14-18-22(27-28-23(18)30)19-9-6-12-24-26-19/h6,9,12,14,16,25H,4-5,7-8,10-11,13H2,1-3H3,(H,28,30)/b18-14+.
What are the key properties of (4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one?
(4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one has a molecular weight of 406.53 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135723923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).