About (2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide
(2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide (PubChem CID 118470625) has the molecular formula C22H19Cl3N6O
and a molecular weight of 489.79 g/mol. Its IUPAC name is (2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide.
Molecular Properties
| Compound Name | (2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide |
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| PubChem CID | 118470625 |
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| Molecular Formula | C22H19Cl3N6O |
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| Molecular Weight | 489.79 g/mol |
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| Exact Mass | 488.07 |
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| IUPAC Name | (2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide |
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| SMILES | CC(C)[C@H](/N=C(\NC#N)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1)C(N)=O |
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| InChI | InChI=1S/C22H19Cl3N6O/c1-12(2)20(21(27)32)29-22(28-11-26)17-10-19(13-3-5-14(23)6-4-13)31(30-17)18-8-7-15(24)9-16(18)25/h3-10,12,20H,1-2H3,(H2,27,32)(H,28,29)/t20-/m0/s1 |
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| InChIKey | PJOCPSGHCKMDHE-FQEVSTJZSA-N |
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| XLogP | 4.83 |
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| TPSA | 109.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 489.79 |
| LogP ≤ 5 | 4.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide (CID 118470625) is (2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide is CC(C)[C@H](/N=C(\NC#N)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1)C(N)=O.
What is the InChIKey of (2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide?
The InChIKey is PJOCPSGHCKMDHE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19Cl3N6O/c1-12(2)20(21(27)32)29-22(28-11-26)17-10-19(13-3-5-14(23)6-4-13)31(30-17)18-8-7-15(24)9-16(18)25/h3-10,12,20H,1-2H3,(H2,27,32)(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide?
(2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide has a molecular weight of 489.79 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]-(cyanoamino)methylidene]amino]-3-methylbutanamide is sourced from PubChem (CID 118470625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).