[(Z)-[amino(phenyl)methylidene]amino] 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetate

C22H25N5O4 — CID 19290042

About [(Z)-[amino(phenyl)methylidene]amino] 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetate

[(Z)-[amino(phenyl)methylidene]amino] 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetate (PubChem CID 19290042) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetate.

Molecular Properties

• Compound Name: [(Z)-[amino(phenyl)methylidene]amino] 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetate
• PubChem CID: 19290042
• Molecular Formula: C22H25N5O4
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.19
• IUPAC Name: [(Z)-[amino(phenyl)methylidene]amino] 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetate
• SMILES: N/C(=N\OC(=O)CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2)c1ccccc1
• InChI: InChI=1S/C22H25N5O4/c23-20(17-4-2-1-3-5-17)25-31-19(28)11-21-7-15-6-16(8-21)10-22(9-15,14-21)26-13-18(12-24-26)27(29)30/h1-5,12-13,15-16H,6-11,14H2,(H2,23,25)
• InChIKey: NHUFIZJYWFKDMA-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 125.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetate?

The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetate (CID 19290042) is [(Z)-[amino(phenyl)methylidene]amino] 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetate.

What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetate?

The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetate is N/C(=N\OC(=O)CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2)c1ccccc1.

What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetate?

The InChIKey is NHUFIZJYWFKDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c23-20(17-4-2-1-3-5-17)25-31-19(28)11-21-7-15-6-16(8-21)10-22(9-15,14-21)26-13-18(12-24-26)27(29)30/h1-5,12-13,15-16H,6-11,14H2,(H2,23,25).

What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetate?

[(Z)-[amino(phenyl)methylidene]amino] 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetate has a molecular weight of 423.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[amino(phenyl)methylidene]amino] 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetate is sourced from PubChem (CID 19290042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).