2-(4-bromo-3-methylpyrazol-1-yl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide

C12H14BrFN6O — CID 124844030

IUPAC2-(4-bromo-3-methylpyrazol-1-yl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide
SMILESCCn1ncc(/C=N\NC(=O)Cn2cc(Br)c(C)n2)c1F
InChIInChI=1S/C12H14BrFN6O/c1-3-20-12(14)9(5-16-20)4-15-17-11(21)7-19-6-10(13)8(2)18-19/h4-6H,3,7H2,1-2H3,(H,17,21)/b15-4-
InChIKeyFNFFPGOSEBWTKB-TVPGTPATSA-N
MW357.19 g/mol
LogP1.46
Rot. Bonds5

About 2-(4-bromo-3-methylpyrazol-1-yl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide

2-(4-bromo-3-methylpyrazol-1-yl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide (PubChem CID 124844030) has the molecular formula C12H14BrFN6O and a molecular weight of 357.19 g/mol. Its IUPAC name is 2-(4-bromo-3-methylpyrazol-1-yl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylpyrazol-1-yl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide
PubChem CID124844030
Molecular FormulaC12H14BrFN6O
Molecular Weight357.19 g/mol
Exact Mass356.04
IUPAC Name2-(4-bromo-3-methylpyrazol-1-yl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide
SMILESCCn1ncc(/C=N\NC(=O)Cn2cc(Br)c(C)n2)c1F
InChIInChI=1S/C12H14BrFN6O/c1-3-20-12(14)9(5-16-20)4-15-17-11(21)7-19-6-10(13)8(2)18-19/h4-6H,3,7H2,1-2H3,(H,17,21)/b15-4-
InChIKeyFNFFPGOSEBWTKB-TVPGTPATSA-N
XLogP1.46
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 171130986
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide
CID 119056007
4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 119056017
2-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]benzamide
CID 171131075
4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 119056021
4-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 171131085
2-(4-bromo-3-methylpyrazol-1-yl)-N-prop-2-enylacetamide
CID 19517100
2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 124848254
N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 124851664
2-(4-bromo-3-methylpyrazol-1-yl)-N-(1,3-dimethylpyrazol-4-yl)acetamide
CID 19346068
N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 171131091

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide (CID 124844030) is 2-(4-bromo-3-methylpyrazol-1-yl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-3-methylpyrazol-1-yl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-3-methylpyrazol-1-yl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide is CCn1ncc(/C=N\NC(=O)Cn2cc(Br)c(C)n2)c1F.
What is the InChIKey of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is FNFFPGOSEBWTKB-TVPGTPATSA-N. The full InChI is InChI=1S/C12H14BrFN6O/c1-3-20-12(14)9(5-16-20)4-15-17-11(21)7-19-6-10(13)8(2)18-19/h4-6H,3,7H2,1-2H3,(H,17,21)/b15-4-.
What are the key properties of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide?
2-(4-bromo-3-methylpyrazol-1-yl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 357.19 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylpyrazol-1-yl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 124844030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).