[3-[[acetyl(phenyl)hydrazinylidene]methyl]-1-phenylpyrazol-5-yl]methyl acetate

C21H20N4O3 — CID 2728290

IUPAC[3-[[acetyl(phenyl)hydrazinylidene]methyl]-1-phenylpyrazol-5-yl]methyl acetate
SMILESCC(=O)OCc1cc(C=NN(C(C)=O)c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C21H20N4O3/c1-16(26)24(19-9-5-3-6-10-19)22-14-18-13-21(15-28-17(2)27)25(23-18)20-11-7-4-8-12-20/h3-14H,15H2,1-2H3
InChIKeyOCJHHFFKPBBMOO-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.32
Rot. Bonds6

About [3-[[acetyl(phenyl)hydrazinylidene]methyl]-1-phenylpyrazol-5-yl]methyl acetate

[3-[[acetyl(phenyl)hydrazinylidene]methyl]-1-phenylpyrazol-5-yl]methyl acetate (PubChem CID 2728290) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is [3-[[acetyl(phenyl)hydrazinylidene]methyl]-1-phenylpyrazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[3-[[acetyl(phenyl)hydrazinylidene]methyl]-1-phenylpyrazol-5-yl]methyl acetate
PubChem CID2728290
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name[3-[[acetyl(phenyl)hydrazinylidene]methyl]-1-phenylpyrazol-5-yl]methyl acetate
SMILESCC(=O)OCc1cc(C=NN(C(C)=O)c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C21H20N4O3/c1-16(26)24(19-9-5-3-6-10-19)22-14-18-13-21(15-28-17(2)27)25(23-18)20-11-7-4-8-12-20/h3-14H,15H2,1-2H3
InChIKeyOCJHHFFKPBBMOO-UHFFFAOYSA-N
XLogP3.32
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [3-[[acetyl(phenyl)hydrazinylidene]methyl]-1-phenylpyrazol-5-yl]methyl acetate?
The IUPAC name of [3-[[acetyl(phenyl)hydrazinylidene]methyl]-1-phenylpyrazol-5-yl]methyl acetate (CID 2728290) is [3-[[acetyl(phenyl)hydrazinylidene]methyl]-1-phenylpyrazol-5-yl]methyl acetate.
What is the SMILES notation for [3-[[acetyl(phenyl)hydrazinylidene]methyl]-1-phenylpyrazol-5-yl]methyl acetate?
The canonical SMILES for [3-[[acetyl(phenyl)hydrazinylidene]methyl]-1-phenylpyrazol-5-yl]methyl acetate is CC(=O)OCc1cc(C=NN(C(C)=O)c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of [3-[[acetyl(phenyl)hydrazinylidene]methyl]-1-phenylpyrazol-5-yl]methyl acetate?
The InChIKey is OCJHHFFKPBBMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-16(26)24(19-9-5-3-6-10-19)22-14-18-13-21(15-28-17(2)27)25(23-18)20-11-7-4-8-12-20/h3-14H,15H2,1-2H3.
What are the key properties of [3-[[acetyl(phenyl)hydrazinylidene]methyl]-1-phenylpyrazol-5-yl]methyl acetate?
[3-[[acetyl(phenyl)hydrazinylidene]methyl]-1-phenylpyrazol-5-yl]methyl acetate has a molecular weight of 376.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[acetyl(phenyl)hydrazinylidene]methyl]-1-phenylpyrazol-5-yl]methyl acetate is sourced from PubChem (CID 2728290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).