2-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]benzamide

C13H12BrFN4O — CID 171131075

IUPAC2-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]benzamide
SMILESCCn1ncc(C=NNC(=O)c2ccccc2Br)c1F
InChIInChI=1S/C13H12BrFN4O/c1-2-19-12(15)9(8-17-19)7-16-18-13(20)10-5-3-4-6-11(10)14/h3-8H,2H2,1H3,(H,18,20)
InChIKeyFFOTXKMWBCGRGJ-UHFFFAOYSA-N
MW339.17 g/mol
LogP2.57
Rot. Bonds4

About 2-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]benzamide

2-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]benzamide (PubChem CID 171131075) has the molecular formula C13H12BrFN4O and a molecular weight of 339.17 g/mol. Its IUPAC name is 2-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]benzamide
PubChem CID171131075
Molecular FormulaC13H12BrFN4O
Molecular Weight339.17 g/mol
Exact Mass338.02
IUPAC Name2-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]benzamide
SMILESCCn1ncc(C=NNC(=O)c2ccccc2Br)c1F
InChIInChI=1S/C13H12BrFN4O/c1-2-19-12(15)9(8-17-19)7-16-18-13(20)10-5-3-4-6-11(10)14/h3-8H,2H2,1H3,(H,18,20)
InChIKeyFFOTXKMWBCGRGJ-UHFFFAOYSA-N
XLogP2.57
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 52.57
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

4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 119056017
4-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 171131085
4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 119056021
2-(4-bromo-3-methylpyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide
CID 119056031
2-(4-bromo-3-methylpyrazol-1-yl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide
CID 124844030
N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 124851664
2-bromo-N-[(2-chlorophenyl)methylideneamino]benzamide
CID 4148800
N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 171131079
3-(4-chlorophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 124855794
2-bromo-N-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]benzamide
CID 17245319
2-bromo-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 4135115
2-bromo-N-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]benzamide
CID 9016454

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]benzamide (CID 171131075) is 2-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]benzamide is CCn1ncc(C=NNC(=O)c2ccccc2Br)c1F.
What is the InChIKey of 2-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]benzamide?
The InChIKey is FFOTXKMWBCGRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4O/c1-2-19-12(15)9(8-17-19)7-16-18-13(20)10-5-3-4-6-11(10)14/h3-8H,2H2,1H3,(H,18,20).
What are the key properties of 2-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]benzamide?
2-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]benzamide has a molecular weight of 339.17 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]benzamide is sourced from PubChem (CID 171131075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).