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

C12H9BrN6O6 — CID 4163851

IUPACN-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NN=Cc2cc(Br)cc([N+](=O)[O-])c2O)n1
InChIInChI=1S/C12H9BrN6O6/c1-17-5-9(19(24)25)10(16-17)12(21)15-14-4-6-2-7(13)3-8(11(6)20)18(22)23/h2-5,20H,1H3,(H,15,21)
InChIKeyMQKPXLSSVYNTSB-UHFFFAOYSA-N
MW413.14 g/mol
LogP1.47
Rot. Bonds5

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

N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 4163851) has the molecular formula C12H9BrN6O6 and a molecular weight of 413.14 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID4163851
Molecular FormulaC12H9BrN6O6
Molecular Weight413.14 g/mol
Exact Mass411.98
IUPAC NameN-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NN=Cc2cc(Br)cc([N+](=O)[O-])c2O)n1
InChIInChI=1S/C12H9BrN6O6/c1-17-5-9(19(24)25)10(16-17)12(21)15-14-4-6-2-7(13)3-8(11(6)20)18(22)23/h2-5,20H,1H3,(H,15,21)
InChIKeyMQKPXLSSVYNTSB-UHFFFAOYSA-N
XLogP1.47
TPSA165.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.14
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Related Compounds

N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135604353
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide
CID 135768355
N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 135933657
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 135614429
4-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 3267873
2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135579521
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-chlorobenzamide
CID 135643467
5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-hydroxybenzamide
CID 136863460
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 3503714
1-methyl-4-nitro-N-[(E)-pyridin-4-ylmethylideneamino]pyrazole-3-carboxamide
CID 6873023
1-methyl-4-nitro-N-(pyridin-4-ylmethylideneamino)pyrazole-3-carboxamide
CID 903030
1-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-nitroguanidine
CID 135921231

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide (CID 4163851) is N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)NN=Cc2cc(Br)cc([N+](=O)[O-])c2O)n1.
What is the InChIKey of N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is MQKPXLSSVYNTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN6O6/c1-17-5-9(19(24)25)10(16-17)12(21)15-14-4-6-2-7(13)3-8(11(6)20)18(22)23/h2-5,20H,1H3,(H,15,21).
What are the key properties of N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 413.14 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 4163851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).