[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxylate

C20H17Cl2N5O5 — CID 19298429

About [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxylate

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxylate (PubChem CID 19298429) has the molecular formula C20H17Cl2N5O5 and a molecular weight of 478.29 g/mol. Its IUPAC name is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxylate
• PubChem CID: 19298429
• Molecular Formula: C20H17Cl2N5O5
• Molecular Weight: 478.29 g/mol
• Exact Mass: 477.06
• IUPAC Name: [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxylate
• SMILES: NC(=O)COc1ccc(/C(N)=N/OC(=O)c2ccn(COc3cccc(Cl)c3Cl)n2)cc1
• InChI: InChI=1S/C20H17Cl2N5O5/c21-14-2-1-3-16(18(14)22)31-11-27-9-8-15(25-27)20(29)32-26-19(24)12-4-6-13(7-5-12)30-10-17(23)28/h1-9H,10-11H2,(H2,23,28)(H2,24,26)
• InChIKey: KXYDXVCOXGPCPH-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 144.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.29
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxylate?

The IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxylate (CID 19298429) is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxylate.

What is the SMILES notation for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxylate?

The canonical SMILES for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxylate is NC(=O)COc1ccc(/C(N)=N/OC(=O)c2ccn(COc3cccc(Cl)c3Cl)n2)cc1.

What is the InChIKey of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxylate?

The InChIKey is KXYDXVCOXGPCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O5/c21-14-2-1-3-16(18(14)22)31-11-27-9-8-15(25-27)20(29)32-26-19(24)12-4-6-13(7-5-12)30-10-17(23)28/h1-9H,10-11H2,(H2,23,28)(H2,24,26).

What are the key properties of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxylate?

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxylate has a molecular weight of 478.29 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 19298429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).