1-[(3-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide

C19H15BrN6O7 — CID 136668313

About 1-[(3-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide

1-[(3-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide (PubChem CID 136668313) has the molecular formula C19H15BrN6O7 and a molecular weight of 519.27 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
• PubChem CID: 136668313
• Molecular Formula: C19H15BrN6O7
• Molecular Weight: 519.27 g/mol
• Exact Mass: 518.02
• IUPAC Name: 1-[(3-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
• SMILES: COc1cc([N+](=O)[O-])cc(/C=N\NC(=O)c2nn(Cc3cccc(Br)c3)cc2[N+](=O)[O-])c1O
• InChI: InChI=1S/C19H15BrN6O7/c1-33-16-7-14(25(29)30)6-12(18(16)27)8-21-22-19(28)17-15(26(31)32)10-24(23-17)9-11-3-2-4-13(20)5-11/h2-8,10,27H,9H2,1H3,(H,22,28)/b21-8-
• InChIKey: QAZJTFOXWPAWEG-WNFQYIGGSA-N
• XLogP: 2.99
• TPSA: 175.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.27
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide?

The IUPAC name of 1-[(3-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide (CID 136668313) is 1-[(3-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide.

What is the SMILES notation for 1-[(3-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide?

The canonical SMILES for 1-[(3-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide is COc1cc([N+](=O)[O-])cc(/C=N\NC(=O)c2nn(Cc3cccc(Br)c3)cc2[N+](=O)[O-])c1O.

What is the InChIKey of 1-[(3-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide?

The InChIKey is QAZJTFOXWPAWEG-WNFQYIGGSA-N. The full InChI is InChI=1S/C19H15BrN6O7/c1-33-16-7-14(25(29)30)6-12(18(16)27)8-21-22-19(28)17-15(26(31)32)10-24(23-17)9-11-3-2-4-13(20)5-11/h2-8,10,27H,9H2,1H3,(H,22,28)/b21-8-.

What are the key properties of 1-[(3-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide?

1-[(3-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide has a molecular weight of 519.27 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 136668313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).