ethyl 4-[5-[(E)-[(5-phenylpyrazolidine-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate

C24H24N4O4 — CID 133269048

IUPACethyl 4-[5-[(E)-[(5-phenylpyrazolidine-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)C3CC(c4ccccc4)NN3)o2)cc1
InChIInChI=1S/C24H24N4O4/c1-2-31-24(30)18-10-8-17(9-11-18)22-13-12-19(32-22)15-25-28-23(29)21-14-20(26-27-21)16-6-4-3-5-7-16/h3-13,15,20-21,26-27H,2,14H2,1H3,(H,28,29)/b25-15+
InChIKeyXZZMHKHIRKIFTE-MFKUBSTISA-N
MW432.48 g/mol
LogP3.18
Rot. Bonds7

About ethyl 4-[5-[(E)-[(5-phenylpyrazolidine-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[(E)-[(5-phenylpyrazolidine-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 133269048) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-[(5-phenylpyrazolidine-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(E)-[(5-phenylpyrazolidine-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID133269048
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Nameethyl 4-[5-[(E)-[(5-phenylpyrazolidine-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)C3CC(c4ccccc4)NN3)o2)cc1
InChIInChI=1S/C24H24N4O4/c1-2-31-24(30)18-10-8-17(9-11-18)22-13-12-19(32-22)15-25-28-23(29)21-14-20(26-27-21)16-6-4-3-5-7-16/h3-13,15,20-21,26-27H,2,14H2,1H3,(H,28,29)/b25-15+
InChIKeyXZZMHKHIRKIFTE-MFKUBSTISA-N
XLogP3.18
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

ethyl 4-[5-[(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 840770
ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 57360938
ethyl 4-[5-[(Z)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 51901785
ethyl 4-[5-[[[2-(9H-fluoren-9-ylsulfanyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
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ethyl 4-[5-[(Z)-[[2-(2,5-dimethylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126370415
ethyl 4-[5-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3275052
ethyl 4-[5-[(Z)-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 9352907
ethyl 4-[5-[(Z)-[[(1R,6S,7R)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 98828365
ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 9179490
ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
ethyl 4-[5-[(Z)-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 8867795
ethyl 4-[[(5-phenylpyrazolidine-3-carbonyl)amino]sulfamoyl]benzoate
CID 52975206

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(E)-[(5-phenylpyrazolidine-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(E)-[(5-phenylpyrazolidine-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate (CID 133269048) is ethyl 4-[5-[(E)-[(5-phenylpyrazolidine-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(E)-[(5-phenylpyrazolidine-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(E)-[(5-phenylpyrazolidine-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)C3CC(c4ccccc4)NN3)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(E)-[(5-phenylpyrazolidine-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is XZZMHKHIRKIFTE-MFKUBSTISA-N. The full InChI is InChI=1S/C24H24N4O4/c1-2-31-24(30)18-10-8-17(9-11-18)22-13-12-19(32-22)15-25-28-23(29)21-14-20(26-27-21)16-6-4-3-5-7-16/h3-13,15,20-21,26-27H,2,14H2,1H3,(H,28,29)/b25-15+.
What are the key properties of ethyl 4-[5-[(E)-[(5-phenylpyrazolidine-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
ethyl 4-[5-[(E)-[(5-phenylpyrazolidine-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 432.48 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(E)-[(5-phenylpyrazolidine-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 133269048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).