ethyl 1-(2-hydrazinyl-2-oxoethyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate

C17H21N3O4 — CID 11688535

IUPACethyl 1-(2-hydrazinyl-2-oxoethyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)n(CC(=O)NN)c1C
InChIInChI=1S/C17H21N3O4/c1-4-24-17(22)14-9-15(12-5-7-13(23-3)8-6-12)20(11(14)2)10-16(21)19-18/h5-9H,4,10,18H2,1-3H3,(H,19,21)
InChIKeyOQRHLPDZTQXEJA-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.64
Rot. Bonds6

About ethyl 1-(2-hydrazinyl-2-oxoethyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate

ethyl 1-(2-hydrazinyl-2-oxoethyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate (PubChem CID 11688535) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 1-(2-hydrazinyl-2-oxoethyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-hydrazinyl-2-oxoethyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate
PubChem CID11688535
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Nameethyl 1-(2-hydrazinyl-2-oxoethyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)n(CC(=O)NN)c1C
InChIInChI=1S/C17H21N3O4/c1-4-24-17(22)14-9-15(12-5-7-13(23-3)8-6-12)20(11(14)2)10-16(21)19-18/h5-9H,4,10,18H2,1-3H3,(H,19,21)
InChIKeyOQRHLPDZTQXEJA-UHFFFAOYSA-N
XLogP1.64
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

3-[3-[2-(2-Carbamoylphenoxy)-1-oxoethyl]-2,5-dimethyl-1-pyrrolyl]propanoic acid methyl ester
CID 2475619
Ethyl 1-{[(2-ethoxyphenyl)carbamoyl]methyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 3397649
ethyl 1-[2-(4-methoxy-N-methylanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 3580045
ethyl 1-{2-[(4-methoxyphenyl)amino]-2-oxoethyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 4113418
Ethyl 1-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 4113420
ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 4117540
ethyl 1-{2-[(3,4-dimethoxyphenyl)amino]-2-oxoethyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 4117687
ethyl 1-{2-[(3-methoxyphenyl)amino]-2-oxoethyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 4121121
Ethyl 5-(4-methoxyphenyl)-1-{2-[(2-methoxyphenyl)carbamoyl]ethyl}-2-methyl-1H-pyrrole-3-carboxylate
CID 4126003
Ethyl 5-(4-methoxyphenyl)-1-(2-{[(4-methoxyphenyl)methyl]carbamoyl}ethyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 4324719
Ethyl 1-{2-[(3-acetylphenyl)carbamoyl]ethyl}-5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 4565464
Ethyl 5-(4-methoxyphenyl)-2-methyl-1-{2-[(2-phenylethyl)carbamoyl]ethyl}-1H-pyrrole-3-carboxylate
CID 4565466

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-hydrazinyl-2-oxoethyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(2-hydrazinyl-2-oxoethyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate (CID 11688535) is ethyl 1-(2-hydrazinyl-2-oxoethyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-hydrazinyl-2-oxoethyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-hydrazinyl-2-oxoethyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(OC)cc2)n(CC(=O)NN)c1C.
What is the InChIKey of ethyl 1-(2-hydrazinyl-2-oxoethyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
The InChIKey is OQRHLPDZTQXEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-4-24-17(22)14-9-15(12-5-7-13(23-3)8-6-12)20(11(14)2)10-16(21)19-18/h5-9H,4,10,18H2,1-3H3,(H,19,21).
What are the key properties of ethyl 1-(2-hydrazinyl-2-oxoethyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
ethyl 1-(2-hydrazinyl-2-oxoethyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-hydrazinyl-2-oxoethyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 11688535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).