About (3Z)-7-chloro-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
(3Z)-7-chloro-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 17422639) has the molecular formula C22H16Cl2N4O
and a molecular weight of 423.30 g/mol. Its IUPAC name is (3Z)-7-chloro-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
Molecular Properties
| Compound Name | (3Z)-7-chloro-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one |
|---|
| PubChem CID | 17422639 |
|---|
| Molecular Formula | C22H16Cl2N4O |
|---|
| Molecular Weight | 423.30 g/mol |
|---|
| Exact Mass | 422.07 |
|---|
| IUPAC Name | (3Z)-7-chloro-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one |
|---|
| SMILES | O=c1c2cc(Cl)ccc2nc2n1CC/C2=C/c1cnn(Cc2ccccc2Cl)c1 |
|---|
| InChI | InChI=1S/C22H16Cl2N4O/c23-17-5-6-20-18(10-17)22(29)28-8-7-15(21(28)26-20)9-14-11-25-27(12-14)13-16-3-1-2-4-19(16)24/h1-6,9-12H,7-8,13H2/b15-9- |
|---|
| InChIKey | QKLMPJXJMHLPTH-DHDCSXOGSA-N |
|---|
| XLogP | 4.89 |
|---|
| TPSA | 52.71 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 29 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 423.30 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'} |
|---|
Analyze (3Z)-7-chloro-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-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 (3Z)-7-chloro-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3Z)-7-chloro-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 17422639) is (3Z)-7-chloro-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3Z)-7-chloro-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3Z)-7-chloro-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is O=c1c2cc(Cl)ccc2nc2n1CC/C2=C/c1cnn(Cc2ccccc2Cl)c1.
What is the InChIKey of (3Z)-7-chloro-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is QKLMPJXJMHLPTH-DHDCSXOGSA-N. The full InChI is InChI=1S/C22H16Cl2N4O/c23-17-5-6-20-18(10-17)22(29)28-8-7-15(21(28)26-20)9-14-11-25-27(12-14)13-16-3-1-2-4-19(16)24/h1-6,9-12H,7-8,13H2/b15-9-.
What are the key properties of (3Z)-7-chloro-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3Z)-7-chloro-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 423.30 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-7-chloro-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 17422639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).