ethyl 1-(3-hydrazinyl-3-oxopropyl)-2-methyl-5-phenylpyrrole-3-carboxylate

C17H21N3O3 — CID 11681215

IUPACethyl 1-(3-hydrazinyl-3-oxopropyl)-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)NN)c1C
InChIInChI=1S/C17H21N3O3/c1-3-23-17(22)14-11-15(13-7-5-4-6-8-13)20(12(14)2)10-9-16(21)19-18/h4-8,11H,3,9-10,18H2,1-2H3,(H,19,21)
InChIKeyIYANJZWMKUICBO-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.02
Rot. Bonds6

About ethyl 1-(3-hydrazinyl-3-oxopropyl)-2-methyl-5-phenylpyrrole-3-carboxylate

ethyl 1-(3-hydrazinyl-3-oxopropyl)-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 11681215) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 1-(3-hydrazinyl-3-oxopropyl)-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-hydrazinyl-3-oxopropyl)-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID11681215
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Nameethyl 1-(3-hydrazinyl-3-oxopropyl)-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)NN)c1C
InChIInChI=1S/C17H21N3O3/c1-3-23-17(22)14-11-15(13-7-5-4-6-8-13)20(12(14)2)10-9-16(21)19-18/h4-8,11H,3,9-10,18H2,1-2H3,(H,19,21)
InChIKeyIYANJZWMKUICBO-UHFFFAOYSA-N
XLogP2.02
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-hydrazinyl-3-oxopropyl)-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(3-hydrazinyl-3-oxopropyl)-2-methyl-5-phenylpyrrole-3-carboxylate (CID 11681215) is ethyl 1-(3-hydrazinyl-3-oxopropyl)-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-hydrazinyl-3-oxopropyl)-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-hydrazinyl-3-oxopropyl)-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)NN)c1C.
What is the InChIKey of ethyl 1-(3-hydrazinyl-3-oxopropyl)-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is IYANJZWMKUICBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-23-17(22)14-11-15(13-7-5-4-6-8-13)20(12(14)2)10-9-16(21)19-18/h4-8,11H,3,9-10,18H2,1-2H3,(H,19,21).
What are the key properties of ethyl 1-(3-hydrazinyl-3-oxopropyl)-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-(3-hydrazinyl-3-oxopropyl)-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-hydrazinyl-3-oxopropyl)-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 11681215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).