ethyl 1-benzyl-4-[[4-[(Z)-hydrazinylidenemethyl]phenyl]methyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

C24H24F3N3O4 — CID 87951279

IUPACethyl 1-benzyl-4-[[4-[(Z)-hydrazinylidenemethyl]phenyl]methyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cn(Cc2ccccc2)cc1Cc1ccc(/C=N\N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N3O2.C2HF3O2/c1-2-27-22(26)21-16-25(14-19-6-4-3-5-7-19)15-20(21)12-17-8-10-18(11-9-17)13-24-23;3-2(4,5)1(6)7/h3-11,13,15-16H,2,12,14,23H2,1H3;(H,6,7)/b24-13-;
InChIKeyDZJVTZDRBHYJNX-QFPZOENFSA-N
MW475.47 g/mol
LogP4.23
Rot. Bonds7

About ethyl 1-benzyl-4-[[4-[(Z)-hydrazinylidenemethyl]phenyl]methyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

ethyl 1-benzyl-4-[[4-[(Z)-hydrazinylidenemethyl]phenyl]methyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 87951279) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is ethyl 1-benzyl-4-[[4-[(Z)-hydrazinylidenemethyl]phenyl]methyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 1-benzyl-4-[[4-[(Z)-hydrazinylidenemethyl]phenyl]methyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID87951279
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Nameethyl 1-benzyl-4-[[4-[(Z)-hydrazinylidenemethyl]phenyl]methyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cn(Cc2ccccc2)cc1Cc1ccc(/C=N\N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N3O2.C2HF3O2/c1-2-27-22(26)21-16-25(14-19-6-4-3-5-7-19)15-20(21)12-17-8-10-18(11-9-17)13-24-23;3-2(4,5)1(6)7/h3-11,13,15-16H,2,12,14,23H2,1H3;(H,6,7)/b24-13-;
InChIKeyDZJVTZDRBHYJNX-QFPZOENFSA-N
XLogP4.23
TPSA106.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

ethyl 4-[3-[(Z)-hydrazinylidenemethyl]phenyl]-1-(naphthalen-2-ylmethyl)pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 87951395
ethyl 4-benzyl-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
CID 10162539
ethyl 1-[[3-[(Z)-hydrazinylidenemethyl]phenyl]methyl]-4-[4-(2-sulfamoylphenyl)phenyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 87951287
ethyl 4-[(3-carbamimidoylphenyl)methyl]-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
CID 10211415
ethyl 2-chloro-4-methanehydrazonoylbenzoate
CID 168530988
ethyl 4-benzyl-2,3-dichlorobenzoate
CID 70381316
ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 126676525
ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
CID 10168786
ethyl 2-amino-5-benzyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 71608505
4-benzyl-2,3-dimethylaniline;2,2,2-trifluoroacetic acid
CID 173031440
[3-[2-[(3-methanehydrazonoylphenyl)methoxymethyl]phenyl]phenyl]methylidenehydrazine;bis(2,2,2-trifluoroacetic acid)
CID 162326867
ethyl 2-[5-benzyl-6-(trifluoromethylsulfonyloxy)-3-pyridinyl]acetate
CID 174452908

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-[[4-[(Z)-hydrazinylidenemethyl]phenyl]methyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 1-benzyl-4-[[4-[(Z)-hydrazinylidenemethyl]phenyl]methyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 87951279) is ethyl 1-benzyl-4-[[4-[(Z)-hydrazinylidenemethyl]phenyl]methyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 1-benzyl-4-[[4-[(Z)-hydrazinylidenemethyl]phenyl]methyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 1-benzyl-4-[[4-[(Z)-hydrazinylidenemethyl]phenyl]methyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1cn(Cc2ccccc2)cc1Cc1ccc(/C=N\N)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 1-benzyl-4-[[4-[(Z)-hydrazinylidenemethyl]phenyl]methyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is DZJVTZDRBHYJNX-QFPZOENFSA-N. The full InChI is InChI=1S/C22H23N3O2.C2HF3O2/c1-2-27-22(26)21-16-25(14-19-6-4-3-5-7-19)15-20(21)12-17-8-10-18(11-9-17)13-24-23;3-2(4,5)1(6)7/h3-11,13,15-16H,2,12,14,23H2,1H3;(H,6,7)/b24-13-;.
What are the key properties of ethyl 1-benzyl-4-[[4-[(Z)-hydrazinylidenemethyl]phenyl]methyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 1-benzyl-4-[[4-[(Z)-hydrazinylidenemethyl]phenyl]methyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 475.47 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-[[4-[(Z)-hydrazinylidenemethyl]phenyl]methyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87951279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).