N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide

C15H16BrFN4O3 — CID 4792233

IUPACN'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide
SMILESCc1cc(C)n(CC(=O)NNC(=O)COc2ccc(Br)cc2F)n1
InChIInChI=1S/C15H16BrFN4O3/c1-9-5-10(2)21(20-9)7-14(22)18-19-15(23)8-24-13-4-3-11(16)6-12(13)17/h3-6H,7-8H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyNYAOJIYUCKXTCA-UHFFFAOYSA-N
MW399.22 g/mol
LogP1.63
Rot. Bonds5

About N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide

N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide (PubChem CID 4792233) has the molecular formula C15H16BrFN4O3 and a molecular weight of 399.22 g/mol. Its IUPAC name is N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide.

Molecular Properties

Compound NameN'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide
PubChem CID4792233
Molecular FormulaC15H16BrFN4O3
Molecular Weight399.22 g/mol
Exact Mass398.04
IUPAC NameN'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide
SMILESCc1cc(C)n(CC(=O)NNC(=O)COc2ccc(Br)cc2F)n1
InChIInChI=1S/C15H16BrFN4O3/c1-9-5-10(2)21(20-9)7-14(22)18-19-15(23)8-24-13-4-3-11(16)6-12(13)17/h3-6H,7-8H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyNYAOJIYUCKXTCA-UHFFFAOYSA-N
XLogP1.63
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.22
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide?
The IUPAC name of N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide (CID 4792233) is N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide.
What is the SMILES notation for N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide?
The canonical SMILES for N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide is Cc1cc(C)n(CC(=O)NNC(=O)COc2ccc(Br)cc2F)n1.
What is the InChIKey of N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide?
The InChIKey is NYAOJIYUCKXTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN4O3/c1-9-5-10(2)21(20-9)7-14(22)18-19-15(23)8-24-13-4-3-11(16)6-12(13)17/h3-6H,7-8H2,1-2H3,(H,18,22)(H,19,23).
What are the key properties of N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide?
N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide has a molecular weight of 399.22 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide is sourced from PubChem (CID 4792233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).