4-bromo-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]benzamide

C13H12BrFN4O — CID 119055885

IUPAC4-bromo-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]benzamide
SMILESCc1nn(C)c(F)c1/C=N/NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrFN4O/c1-8-11(12(15)19(2)18-8)7-16-17-13(20)9-3-5-10(14)6-4-9/h3-7H,1-2H3,(H,17,20)/b16-7+
InChIKeyYPGZHAHEFOXDHQ-FRKPEAEDSA-N
MW339.17 g/mol
LogP2.39
Rot. Bonds3

About 4-bromo-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]benzamide

4-bromo-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]benzamide (PubChem CID 119055885) has the molecular formula C13H12BrFN4O and a molecular weight of 339.17 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]benzamide
PubChem CID119055885
Molecular FormulaC13H12BrFN4O
Molecular Weight339.17 g/mol
Exact Mass338.02
IUPAC Name4-bromo-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]benzamide
SMILESCc1nn(C)c(F)c1/C=N/NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrFN4O/c1-8-11(12(15)19(2)18-8)7-16-17-13(20)9-3-5-10(14)6-4-9/h3-7H,1-2H3,(H,17,20)/b16-7+
InChIKeyYPGZHAHEFOXDHQ-FRKPEAEDSA-N
XLogP2.39
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-pyrrol-1-ylbenzamide
CID 124854830
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 119055807
4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 6871391
2-(difluoromethyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide
CID 124842333
4-bromo-5-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 171131019
2-(4-bromo-3-methylpyrazol-1-yl)-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 171130986
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide
CID 119055838
4-bromo-N-[(4-bromophenyl)methylideneamino]benzamide
CID 603280
N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 124846456
4-chloro-1-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide
CID 171130907
4-bromo-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]benzamide
CID 5339119
4-chloro-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 171131005

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]benzamide (CID 119055885) is 4-bromo-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]benzamide is Cc1nn(C)c(F)c1/C=N/NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]benzamide?
The InChIKey is YPGZHAHEFOXDHQ-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H12BrFN4O/c1-8-11(12(15)19(2)18-8)7-16-17-13(20)9-3-5-10(14)6-4-9/h3-7H,1-2H3,(H,17,20)/b16-7+.
What are the key properties of 4-bromo-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]benzamide?
4-bromo-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]benzamide has a molecular weight of 339.17 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]benzamide is sourced from PubChem (CID 119055885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).