2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide

C7H8BrF3N4O — CID 19620192

IUPAC2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide
SMILESCC(C(=O)NN)n1cc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C7H8BrF3N4O/c1-3(6(16)13-12)15-2-4(8)5(14-15)7(9,10)11/h2-3H,12H2,1H3,(H,13,16)
InChIKeyPTJLPXOAJJERRX-UHFFFAOYSA-N
MW301.07 g/mol
LogP1.22
Rot. Bonds2

About 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide

2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide (PubChem CID 19620192) has the molecular formula C7H8BrF3N4O and a molecular weight of 301.07 g/mol. Its IUPAC name is 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide.

Molecular Properties

Compound Name2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide
PubChem CID19620192
Molecular FormulaC7H8BrF3N4O
Molecular Weight301.07 g/mol
Exact Mass299.98
IUPAC Name2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide
SMILESCC(C(=O)NN)n1cc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C7H8BrF3N4O/c1-3(6(16)13-12)15-2-4(8)5(14-15)7(9,10)11/h2-3H,12H2,1H3,(H,13,16)
InChIKeyPTJLPXOAJJERRX-UHFFFAOYSA-N
XLogP1.22
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.07
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-ethyl-1H-pyrazole-3-carbohydrazide
CID 840889
(3-Trifluoromethyl-pyrazol-1-yl)-acetic acid hydrazide
CID 2064142
4-bromo-1-methyl-1H-pyrazole-5-carbohydrazide
CID 1273244
(2S)-2-(4-bromo-3-methylpyrazol-1-yl)-N-propan-2-ylpropanamide
CID 40441239
2-[4-Bromo-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 144506031
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methylideneamino]acetamide
CID 4772358
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(Z)-(4-bromo-1-ethylpyrazol-5-yl)methylideneamino]acetamide
CID 6210520
(2R)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide
CID 7017529
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetohydrazide
CID 7018465
2-[4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetohydrazide
CID 7018473
(2S)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide
CID 7174114
2-[4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N'-[(E)-(4-bromo-1-ethyl-1H-pyrazol-5-yl)methylidene]acetohydrazide
CID 9683841

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide?
The IUPAC name of 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide (CID 19620192) is 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide.
What is the SMILES notation for 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide?
The canonical SMILES for 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide is CC(C(=O)NN)n1cc(Br)c(C(F)(F)F)n1.
What is the InChIKey of 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide?
The InChIKey is PTJLPXOAJJERRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF3N4O/c1-3(6(16)13-12)15-2-4(8)5(14-15)7(9,10)11/h2-3H,12H2,1H3,(H,13,16).
What are the key properties of 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide?
2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide has a molecular weight of 301.07 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide is sourced from PubChem (CID 19620192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).