(3Z)-4,4,4-trifluoro-3-hydrazinylidene-1-(2-methylpyrazol-3-yl)butan-1-one

C8H9F3N4O — CID 87670755

IUPAC(3Z)-4,4,4-trifluoro-3-hydrazinylidene-1-(2-methylpyrazol-3-yl)butan-1-one
SMILESCn1nccc1C(=O)C/C(=N/N)C(F)(F)F
InChIInChI=1S/C8H9F3N4O/c1-15-5(2-3-13-15)6(16)4-7(14-12)8(9,10)11/h2-3H,4,12H2,1H3/b14-7-
InChIKeyVCCGOEUFSDXPEA-AUWJEWJLSA-N
MW234.18 g/mol
LogP0.87
Rot. Bonds3

About (3Z)-4,4,4-trifluoro-3-hydrazinylidene-1-(2-methylpyrazol-3-yl)butan-1-one

(3Z)-4,4,4-trifluoro-3-hydrazinylidene-1-(2-methylpyrazol-3-yl)butan-1-one (PubChem CID 87670755) has the molecular formula C8H9F3N4O and a molecular weight of 234.18 g/mol. Its IUPAC name is (3Z)-4,4,4-trifluoro-3-hydrazinylidene-1-(2-methylpyrazol-3-yl)butan-1-one.

Molecular Properties

Compound Name(3Z)-4,4,4-trifluoro-3-hydrazinylidene-1-(2-methylpyrazol-3-yl)butan-1-one
PubChem CID87670755
Molecular FormulaC8H9F3N4O
Molecular Weight234.18 g/mol
Exact Mass234.07
IUPAC Name(3Z)-4,4,4-trifluoro-3-hydrazinylidene-1-(2-methylpyrazol-3-yl)butan-1-one
SMILESCn1nccc1C(=O)C/C(=N/N)C(F)(F)F
InChIInChI=1S/C8H9F3N4O/c1-15-5(2-3-13-15)6(16)4-7(14-12)8(9,10)11/h2-3H,4,12H2,1H3/b14-7-
InChIKeyVCCGOEUFSDXPEA-AUWJEWJLSA-N
XLogP0.87
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4,4,4-trifluoro-3-hydrazinylidene-1-(2-methylpyrazol-3-yl)butan-1-one?
The IUPAC name of (3Z)-4,4,4-trifluoro-3-hydrazinylidene-1-(2-methylpyrazol-3-yl)butan-1-one (CID 87670755) is (3Z)-4,4,4-trifluoro-3-hydrazinylidene-1-(2-methylpyrazol-3-yl)butan-1-one.
What is the SMILES notation for (3Z)-4,4,4-trifluoro-3-hydrazinylidene-1-(2-methylpyrazol-3-yl)butan-1-one?
The canonical SMILES for (3Z)-4,4,4-trifluoro-3-hydrazinylidene-1-(2-methylpyrazol-3-yl)butan-1-one is Cn1nccc1C(=O)C/C(=N/N)C(F)(F)F.
What is the InChIKey of (3Z)-4,4,4-trifluoro-3-hydrazinylidene-1-(2-methylpyrazol-3-yl)butan-1-one?
The InChIKey is VCCGOEUFSDXPEA-AUWJEWJLSA-N. The full InChI is InChI=1S/C8H9F3N4O/c1-15-5(2-3-13-15)6(16)4-7(14-12)8(9,10)11/h2-3H,4,12H2,1H3/b14-7-.
What are the key properties of (3Z)-4,4,4-trifluoro-3-hydrazinylidene-1-(2-methylpyrazol-3-yl)butan-1-one?
(3Z)-4,4,4-trifluoro-3-hydrazinylidene-1-(2-methylpyrazol-3-yl)butan-1-one has a molecular weight of 234.18 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4,4,4-trifluoro-3-hydrazinylidene-1-(2-methylpyrazol-3-yl)butan-1-one is sourced from PubChem (CID 87670755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).