ethyl 5-(4-methoxyphenyl)-2-(2-propanoylhydrazinyl)-1H-pyrrole-3-carboxylate

C17H21N3O4 — CID 42600218

IUPACethyl 5-(4-methoxyphenyl)-2-(2-propanoylhydrazinyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)[nH]c1NNC(=O)CC
InChIInChI=1S/C17H21N3O4/c1-4-15(21)19-20-16-13(17(22)24-5-2)10-14(18-16)11-6-8-12(23-3)9-7-11/h6-10,18,20H,4-5H2,1-3H3,(H,19,21)
InChIKeyHVFLMJYHJHTONN-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.72
Rot. Bonds7

About ethyl 5-(4-methoxyphenyl)-2-(2-propanoylhydrazinyl)-1H-pyrrole-3-carboxylate

ethyl 5-(4-methoxyphenyl)-2-(2-propanoylhydrazinyl)-1H-pyrrole-3-carboxylate (PubChem CID 42600218) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 5-(4-methoxyphenyl)-2-(2-propanoylhydrazinyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methoxyphenyl)-2-(2-propanoylhydrazinyl)-1H-pyrrole-3-carboxylate
PubChem CID42600218
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Nameethyl 5-(4-methoxyphenyl)-2-(2-propanoylhydrazinyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)[nH]c1NNC(=O)CC
InChIInChI=1S/C17H21N3O4/c1-4-15(21)19-20-16-13(17(22)24-5-2)10-14(18-16)11-6-8-12(23-3)9-7-11/h6-10,18,20H,4-5H2,1-3H3,(H,19,21)
InChIKeyHVFLMJYHJHTONN-UHFFFAOYSA-N
XLogP2.72
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.72
H-Bond Donors ≤ 53
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 5-[[(4-methoxybenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9459791
ethyl 2-(2-butanoylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate
CID 42597063
ethyl 5-(4-methoxyphenyl)-2-[2-(3-methoxypropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate
CID 42600455
1H-Pyrrole-1-propanoic acid, 3-(ethoxycarbonyl)-5-(4-methoxyphenyl)-2-methyl-, hydrazide
CID 11559267
Ethyl 1-(2-hydrazino-2-oxo-ethyl)-5-(4-methoxyphenyl)-2-methyl-pyrrole-3-carboxylate
CID 11688535
ethyl 2-(2-acetylhydrazinyl)-5-phenyl-1H-pyrrole-3-carboxylate
CID 14144334
ethyl 2-(2-acetylhydrazinyl)-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 14144335
ethyl 2-(2-acetylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate
CID 14144337
ethyl 2-(2-acetylhydrazinyl)-5-(4-chlorophenyl)-1H-pyrrole-3-carboxylate
CID 14144343
ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-phenyl-1H-pyrrole-3-carboxylate
CID 14144347
ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 14144348
ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate
CID 14144350

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methoxyphenyl)-2-(2-propanoylhydrazinyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(4-methoxyphenyl)-2-(2-propanoylhydrazinyl)-1H-pyrrole-3-carboxylate (CID 42600218) is ethyl 5-(4-methoxyphenyl)-2-(2-propanoylhydrazinyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-methoxyphenyl)-2-(2-propanoylhydrazinyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-methoxyphenyl)-2-(2-propanoylhydrazinyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(OC)cc2)[nH]c1NNC(=O)CC.
What is the InChIKey of ethyl 5-(4-methoxyphenyl)-2-(2-propanoylhydrazinyl)-1H-pyrrole-3-carboxylate?
The InChIKey is HVFLMJYHJHTONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-4-15(21)19-20-16-13(17(22)24-5-2)10-14(18-16)11-6-8-12(23-3)9-7-11/h6-10,18,20H,4-5H2,1-3H3,(H,19,21).
What are the key properties of ethyl 5-(4-methoxyphenyl)-2-(2-propanoylhydrazinyl)-1H-pyrrole-3-carboxylate?
ethyl 5-(4-methoxyphenyl)-2-(2-propanoylhydrazinyl)-1H-pyrrole-3-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methoxyphenyl)-2-(2-propanoylhydrazinyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 42600218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).