N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

C13H12BrN5O4 — CID 3334362

IUPACN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)NN=Cc1cc(Br)ccc1O
InChIInChI=1S/C13H12BrN5O4/c1-8-4-12(19(22)23)17-18(8)7-13(21)16-15-6-9-5-10(14)2-3-11(9)20/h2-6,20H,7H2,1H3,(H,16,21)
InChIKeyMJNHWAOXTGWCOB-UHFFFAOYSA-N
MW382.17 g/mol
LogP1.72
Rot. Bonds5

About N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 3334362) has the molecular formula C13H12BrN5O4 and a molecular weight of 382.17 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID3334362
Molecular FormulaC13H12BrN5O4
Molecular Weight382.17 g/mol
Exact Mass381.01
IUPAC NameN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)NN=Cc1cc(Br)ccc1O
InChIInChI=1S/C13H12BrN5O4/c1-8-4-12(19(22)23)17-18(8)7-13(21)16-15-6-9-5-10(14)2-3-11(9)20/h2-6,20H,7H2,1H3,(H,16,21)
InChIKeyMJNHWAOXTGWCOB-UHFFFAOYSA-N
XLogP1.72
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.17
LogP ≤ 51.72
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-hydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (CID 3334362) is N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1cc([N+](=O)[O-])nn1CC(=O)NN=Cc1cc(Br)ccc1O.
What is the InChIKey of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is MJNHWAOXTGWCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O4/c1-8-4-12(19(22)23)17-18(8)7-13(21)16-15-6-9-5-10(14)2-3-11(9)20/h2-6,20H,7H2,1H3,(H,16,21).
What are the key properties of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 382.17 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 3334362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).