ethyl 2-(2-acetylhydrazinyl)-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate

C16H19N3O3 — CID 14144335

IUPACethyl 2-(2-acetylhydrazinyl)-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)[nH]c1NNC(C)=O
InChIInChI=1S/C16H19N3O3/c1-4-22-16(21)13-9-14(12-7-5-10(2)6-8-12)17-15(13)19-18-11(3)20/h5-9,17,19H,4H2,1-3H3,(H,18,20)
InChIKeyNPCKHFXTACZPLT-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.63
Rot. Bonds5

About ethyl 2-(2-acetylhydrazinyl)-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate

ethyl 2-(2-acetylhydrazinyl)-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate (PubChem CID 14144335) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl 2-(2-acetylhydrazinyl)-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-acetylhydrazinyl)-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate
PubChem CID14144335
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethyl 2-(2-acetylhydrazinyl)-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)[nH]c1NNC(C)=O
InChIInChI=1S/C16H19N3O3/c1-4-22-16(21)13-9-14(12-7-5-10(2)6-8-12)17-15(13)19-18-11(3)20/h5-9,17,19H,4H2,1-3H3,(H,18,20)
InChIKeyNPCKHFXTACZPLT-UHFFFAOYSA-N
XLogP2.63
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-acetylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate
CID 14144337
ethyl 5-(4-methoxyphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate
CID 42600213
ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 135021728
ethyl 2-amino-5-[4-(dimethylamino)phenyl]-1H-pyrrole-3-carboxylate
CID 82365141
ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 170695733
diethyl 2-(2-benzoylhydrazinyl)-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 11740058
2-(carbamoylamino)-5-(4-methylphenyl)-1H-pyrrole-3-carboxamide
CID 25005711
ethyl 2-(4-aminophenyl)-5-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylate
CID 170695718
ethyl 6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 66490237
ethyl 2-methyl-5-naphthalen-2-yl-1H-pyrrole-3-carboxylate
CID 135022067
ethyl 2-cyclopropyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 102028571
ethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate
CID 170695559

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-acetylhydrazinyl)-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(2-acetylhydrazinyl)-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate (CID 14144335) is ethyl 2-(2-acetylhydrazinyl)-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-acetylhydrazinyl)-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(2-acetylhydrazinyl)-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cc2)[nH]c1NNC(C)=O.
What is the InChIKey of ethyl 2-(2-acetylhydrazinyl)-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is NPCKHFXTACZPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-4-22-16(21)13-9-14(12-7-5-10(2)6-8-12)17-15(13)19-18-11(3)20/h5-9,17,19H,4H2,1-3H3,(H,18,20).
What are the key properties of ethyl 2-(2-acetylhydrazinyl)-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
ethyl 2-(2-acetylhydrazinyl)-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-acetylhydrazinyl)-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 14144335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).