N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide

C20H18BrN5O4 — CID 3459300

IUPACN-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCc1cc(C)n(Cc2cccc(C(=O)NN=Cc3cc(Br)cc([N+](=O)[O-])c3O)c2)n1
InChIInChI=1S/C20H18BrN5O4/c1-12-6-13(2)25(24-12)11-14-4-3-5-15(7-14)20(28)23-22-10-16-8-17(21)9-18(19(16)27)26(29)30/h3-10,27H,11H2,1-2H3,(H,23,28)
InChIKeyWCVDFZZTZHHTIK-UHFFFAOYSA-N
MW472.30 g/mol
LogP3.69
Rot. Bonds6

About N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide

N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide (PubChem CID 3459300) has the molecular formula C20H18BrN5O4 and a molecular weight of 472.30 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
PubChem CID3459300
Molecular FormulaC20H18BrN5O4
Molecular Weight472.30 g/mol
Exact Mass471.05
IUPAC NameN-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCc1cc(C)n(Cc2cccc(C(=O)NN=Cc3cc(Br)cc([N+](=O)[O-])c3O)c2)n1
InChIInChI=1S/C20H18BrN5O4/c1-12-6-13(2)25(24-12)11-14-4-3-5-15(7-14)20(28)23-22-10-16-8-17(21)9-18(19(16)27)26(29)30/h3-10,27H,11H2,1-2H3,(H,23,28)
InChIKeyWCVDFZZTZHHTIK-UHFFFAOYSA-N
XLogP3.69
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.30
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide (CID 3459300) is N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide is Cc1cc(C)n(Cc2cccc(C(=O)NN=Cc3cc(Br)cc([N+](=O)[O-])c3O)c2)n1.
What is the InChIKey of N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The InChIKey is WCVDFZZTZHHTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O4/c1-12-6-13(2)25(24-12)11-14-4-3-5-15(7-14)20(28)23-22-10-16-8-17(21)9-18(19(16)27)26(29)30/h3-10,27H,11H2,1-2H3,(H,23,28).
What are the key properties of N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide has a molecular weight of 472.30 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 3459300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).