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

C15H16BrFN4O3 — CID 4800140

IUPACN'-[2-(2-bromo-4-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide
SMILESCc1cc(C)n(CC(=O)NNC(=O)COc2ccc(F)cc2Br)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(17)6-12(13)16/h3-6H,7-8H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyDKXGPXXZCGKTNI-UHFFFAOYSA-N
MW399.22 g/mol
LogP1.63
Rot. Bonds5

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

N'-[2-(2-bromo-4-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide (PubChem CID 4800140) has the molecular formula C15H16BrFN4O3 and a molecular weight of 399.22 g/mol. Its IUPAC name is N'-[2-(2-bromo-4-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide.

Molecular Properties

Compound NameN'-[2-(2-bromo-4-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide
PubChem CID4800140
Molecular FormulaC15H16BrFN4O3
Molecular Weight399.22 g/mol
Exact Mass398.04
IUPAC NameN'-[2-(2-bromo-4-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide
SMILESCc1cc(C)n(CC(=O)NNC(=O)COc2ccc(F)cc2Br)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(17)6-12(13)16/h3-6H,7-8H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyDKXGPXXZCGKTNI-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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Related Compounds

N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide
CID 4792233
N'-[2-(4-fluorophenoxy)acetyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetohydrazide
CID 4847088
2-(2-bromo-4-fluorophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9354025
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl)-2-phenoxyacetamide
CID 661935
2-(2-Bromophenoxy)-1-[5-methyl-3-(trifluoromethyl)pyrazolyl]ethan-1-one
CID 1270776
2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-(4-fluorophenoxy)ethyl)acetamide
CID 49670609
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-2-(2-fluorophenoxy)acetamide
CID 49738312
2-(2-bromo-4-fluorophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 17481414
2-(3,5-dimethylpyrazol-1-yl)-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide
CID 7780028
(2S)-2-(2-fluorophenoxy)-N'-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]propanehydrazide
CID 8131427
(2R)-2-(2-fluorophenoxy)-N'-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]propanehydrazide
CID 8131429
[2-Oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8266594

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-bromo-4-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide?
The IUPAC name of N'-[2-(2-bromo-4-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide (CID 4800140) is N'-[2-(2-bromo-4-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide.
What is the SMILES notation for N'-[2-(2-bromo-4-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide?
The canonical SMILES for N'-[2-(2-bromo-4-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide is Cc1cc(C)n(CC(=O)NNC(=O)COc2ccc(F)cc2Br)n1.
What is the InChIKey of N'-[2-(2-bromo-4-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide?
The InChIKey is DKXGPXXZCGKTNI-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(17)6-12(13)16/h3-6H,7-8H2,1-2H3,(H,18,22)(H,19,23).
What are the key properties of N'-[2-(2-bromo-4-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide?
N'-[2-(2-bromo-4-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-(2-bromo-4-fluorophenoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide is sourced from PubChem (CID 4800140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).