2-(3-bromo-2-fluorophenyl)-N-methoxy-N,5-dimethylpyrazole-3-carboxamide

C13H13BrFN3O2 — CID 164944306

IUPAC2-(3-bromo-2-fluorophenyl)-N-methoxy-N,5-dimethylpyrazole-3-carboxamide
SMILESCON(C)C(=O)c1cc(C)nn1-c1cccc(Br)c1F
InChIInChI=1S/C13H13BrFN3O2/c1-8-7-11(13(19)17(2)20-3)18(16-8)10-6-4-5-9(14)12(10)15/h4-7H,1-3H3
InChIKeyHVZDKERUSDJOBM-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.72
Rot. Bonds3

About 2-(3-bromo-2-fluorophenyl)-N-methoxy-N,5-dimethylpyrazole-3-carboxamide

2-(3-bromo-2-fluorophenyl)-N-methoxy-N,5-dimethylpyrazole-3-carboxamide (PubChem CID 164944306) has the molecular formula C13H13BrFN3O2 and a molecular weight of 342.17 g/mol. Its IUPAC name is 2-(3-bromo-2-fluorophenyl)-N-methoxy-N,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(3-bromo-2-fluorophenyl)-N-methoxy-N,5-dimethylpyrazole-3-carboxamide
PubChem CID164944306
Molecular FormulaC13H13BrFN3O2
Molecular Weight342.17 g/mol
Exact Mass341.02
IUPAC Name2-(3-bromo-2-fluorophenyl)-N-methoxy-N,5-dimethylpyrazole-3-carboxamide
SMILESCON(C)C(=O)c1cc(C)nn1-c1cccc(Br)c1F
InChIInChI=1S/C13H13BrFN3O2/c1-8-7-11(13(19)17(2)20-3)18(16-8)10-6-4-5-9(14)12(10)15/h4-7H,1-3H3
InChIKeyHVZDKERUSDJOBM-UHFFFAOYSA-N
XLogP2.72
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-fluorophenyl)-N-methoxy-N,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of 2-(3-bromo-2-fluorophenyl)-N-methoxy-N,5-dimethylpyrazole-3-carboxamide (CID 164944306) is 2-(3-bromo-2-fluorophenyl)-N-methoxy-N,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 2-(3-bromo-2-fluorophenyl)-N-methoxy-N,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 2-(3-bromo-2-fluorophenyl)-N-methoxy-N,5-dimethylpyrazole-3-carboxamide is CON(C)C(=O)c1cc(C)nn1-c1cccc(Br)c1F.
What is the InChIKey of 2-(3-bromo-2-fluorophenyl)-N-methoxy-N,5-dimethylpyrazole-3-carboxamide?
The InChIKey is HVZDKERUSDJOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O2/c1-8-7-11(13(19)17(2)20-3)18(16-8)10-6-4-5-9(14)12(10)15/h4-7H,1-3H3.
What are the key properties of 2-(3-bromo-2-fluorophenyl)-N-methoxy-N,5-dimethylpyrazole-3-carboxamide?
2-(3-bromo-2-fluorophenyl)-N-methoxy-N,5-dimethylpyrazole-3-carboxamide has a molecular weight of 342.17 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-fluorophenyl)-N-methoxy-N,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 164944306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).