ethyl 1-methyl-4-(2-methyl-2-phenylhydrazinyl)-5-oxo-2H-pyrrole-3-carboxylate

C15H19N3O3 — CID 678192

IUPACethyl 1-methyl-4-(2-methyl-2-phenylhydrazinyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(NN(C)c2ccccc2)C(=O)N(C)C1
InChIInChI=1S/C15H19N3O3/c1-4-21-15(20)12-10-17(2)14(19)13(12)16-18(3)11-8-6-5-7-9-11/h5-9,16H,4,10H2,1-3H3
InChIKeyZNXMXTHCKMIMLB-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.92
Rot. Bonds5

About ethyl 1-methyl-4-(2-methyl-2-phenylhydrazinyl)-5-oxo-2H-pyrrole-3-carboxylate

ethyl 1-methyl-4-(2-methyl-2-phenylhydrazinyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 678192) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl 1-methyl-4-(2-methyl-2-phenylhydrazinyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-(2-methyl-2-phenylhydrazinyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID678192
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Nameethyl 1-methyl-4-(2-methyl-2-phenylhydrazinyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(NN(C)c2ccccc2)C(=O)N(C)C1
InChIInChI=1S/C15H19N3O3/c1-4-21-15(20)12-10-17(2)14(19)13(12)16-18(3)11-8-6-5-7-9-11/h5-9,16H,4,10H2,1-3H3
InChIKeyZNXMXTHCKMIMLB-UHFFFAOYSA-N
XLogP0.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-oxo-2-phenyl-2,3-dihydro-1h-pyrazole-4-carboxylate
CID 223722
ethyl 5-hydroxy-1-phenyl-1H-pyrazole-3-carboxylate
CID 4056539
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-oxo-2H-pyran-5-carboxamide
CID 660628
ethyl 1-tert-butyl-4-(4-fluoroanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 339738
ethyl 1-ethyl-4-(4-fluoroanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 339740
ethyl 4-(cyclohexylamino)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 680303
Ethyl 1-phenyl-3-(phenylamino)-2,5-dihydro-2-oxo-1h-pyrrole-4-carboxylate
CID 12390050
Ethyl 3-(benzylamino)-1-phenyl-2,5-dihydro-2-oxo-1h-pyrrole-4-carboxylate
CID 44204064
ethyl 4-(4-fluoroanilino)-1-(4-fluorophenyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 44204270
ethyl 5-oxo-1-phenyl-4-(propylamino)-2H-pyrrole-3-carboxylate
CID 44204272
ethyl 4-anilino-1-cyclohexyl-2-methyl-5-oxo-2H-pyrrole-3-carboxylate
CID 44204462
2(5H)Furanone, 4-(N-(2-dimethylaminoethyl)-N-phenylamino)-3-methyl-
CID 54130

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-(2-methyl-2-phenylhydrazinyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-4-(2-methyl-2-phenylhydrazinyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 678192) is ethyl 1-methyl-4-(2-methyl-2-phenylhydrazinyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-(2-methyl-2-phenylhydrazinyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-(2-methyl-2-phenylhydrazinyl)-5-oxo-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(NN(C)c2ccccc2)C(=O)N(C)C1.
What is the InChIKey of ethyl 1-methyl-4-(2-methyl-2-phenylhydrazinyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is ZNXMXTHCKMIMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-4-21-15(20)12-10-17(2)14(19)13(12)16-18(3)11-8-6-5-7-9-11/h5-9,16H,4,10H2,1-3H3.
What are the key properties of ethyl 1-methyl-4-(2-methyl-2-phenylhydrazinyl)-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 1-methyl-4-(2-methyl-2-phenylhydrazinyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-(2-methyl-2-phenylhydrazinyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 678192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).