N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

C12H9BrFN5O3 — CID 5098169

IUPACN-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NN=Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H9BrFN5O3/c13-10-3-8(1-2-11(10)14)4-15-17-12(20)7-18-6-9(5-16-18)19(21)22/h1-6H,7H2,(H,17,20)
InChIKeyDQTXVCHGFCRUMM-UHFFFAOYSA-N
MW370.14 g/mol
LogP1.84
Rot. Bonds5

About N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 5098169) has the molecular formula C12H9BrFN5O3 and a molecular weight of 370.14 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID5098169
Molecular FormulaC12H9BrFN5O3
Molecular Weight370.14 g/mol
Exact Mass368.99
IUPAC NameN-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NN=Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H9BrFN5O3/c13-10-3-8(1-2-11(10)14)4-15-17-12(20)7-18-6-9(5-16-18)19(21)22/h1-6H,7H2,(H,17,20)
InChIKeyDQTXVCHGFCRUMM-UHFFFAOYSA-N
XLogP1.84
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.14
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 19660269
N,N'-bis[(3-bromo-4-fluorophenyl)methylideneamino]propanediamide
CID 4625442
N-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 19659756
N-[(2-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 3572062
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 135688321
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 6208748
[3-[(E)-[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 19660229
N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide
CID 1235303
5-(diethylazaniumyl)-2-[[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenolate
CID 1424223
N-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 4087721
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
N-(2,6-dibromo-4-nitrophenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19515910

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (CID 5098169) is N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)NN=Cc1ccc(F)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is DQTXVCHGFCRUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN5O3/c13-10-3-8(1-2-11(10)14)4-15-17-12(20)7-18-6-9(5-16-18)19(21)22/h1-6H,7H2,(H,17,20).
What are the key properties of N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 370.14 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 5098169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).