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

C13H12BrN5O5 — CID 3267873

IUPAC4-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc(C=NNC(=O)c2nn(C)cc2Br)c1O
InChIInChI=1S/C13H12BrN5O5/c1-18-6-9(14)11(17-18)13(21)16-15-5-7-3-8(19(22)23)4-10(24-2)12(7)20/h3-6,20H,1-2H3,(H,16,21)
InChIKeyMBALCWNFWVXXKP-UHFFFAOYSA-N
MW398.17 g/mol
LogP1.57
Rot. Bonds5

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

4-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide (PubChem CID 3267873) has the molecular formula C13H12BrN5O5 and a molecular weight of 398.17 g/mol. Its IUPAC name is 4-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
PubChem CID3267873
Molecular FormulaC13H12BrN5O5
Molecular Weight398.17 g/mol
Exact Mass397.00
IUPAC Name4-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc(C=NNC(=O)c2nn(C)cc2Br)c1O
InChIInChI=1S/C13H12BrN5O5/c1-18-6-9(14)11(17-18)13(21)16-15-5-7-3-8(19(22)23)4-10(24-2)12(7)20/h3-6,20H,1-2H3,(H,16,21)
InChIKeyMBALCWNFWVXXKP-UHFFFAOYSA-N
XLogP1.57
TPSA131.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.17
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1-[(3-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 136668313
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 136712197
4-bromo-1-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499600
2-amino-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 136926351
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4163851
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137168358
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 136733452
N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 3616787
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 135504212
N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136919391
N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide
CID 135818924
2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135796296

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide (CID 3267873) is 4-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide is COc1cc([N+](=O)[O-])cc(C=NNC(=O)c2nn(C)cc2Br)c1O.
What is the InChIKey of 4-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide?
The InChIKey is MBALCWNFWVXXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O5/c1-18-6-9(14)11(17-18)13(21)16-15-5-7-3-8(19(22)23)4-10(24-2)12(7)20/h3-6,20H,1-2H3,(H,16,21).
What are the key properties of 4-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide?
4-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide has a molecular weight of 398.17 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 3267873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).