ethyl 5-(4-methylphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate

C18H23N3O3 — CID 42597061

IUPACethyl 5-(4-methylphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)[nH]c1NNC(=O)C(C)C
InChIInChI=1S/C18H23N3O3/c1-5-24-18(23)14-10-15(13-8-6-12(4)7-9-13)19-16(14)20-21-17(22)11(2)3/h6-11,19-20H,5H2,1-4H3,(H,21,22)
InChIKeyAEOFNGWQQNIFAD-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.27
Rot. Bonds6

About ethyl 5-(4-methylphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate

ethyl 5-(4-methylphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate (PubChem CID 42597061) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 5-(4-methylphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methylphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate
PubChem CID42597061
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nameethyl 5-(4-methylphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)[nH]c1NNC(=O)C(C)C
InChIInChI=1S/C18H23N3O3/c1-5-24-18(23)14-10-15(13-8-6-12(4)7-9-13)19-16(14)20-21-17(22)11(2)3/h6-11,19-20H,5H2,1-4H3,(H,21,22)
InChIKeyAEOFNGWQQNIFAD-UHFFFAOYSA-N
XLogP3.27
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.27
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-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)-2-methyl-5-phenyl-, hydrazide
CID 11681215
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
ethyl 5-(4-chlorophenyl)-2-(2-ethoxycarbonylhydrazinyl)-1H-pyrrole-3-carboxylate
CID 14144356
ethyl 2-(2-butanoylhydrazinyl)-5-phenyl-1H-pyrrole-3-carboxylate
CID 42597062

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(4-methylphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate (CID 42597061) is ethyl 5-(4-methylphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-methylphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-methylphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cc2)[nH]c1NNC(=O)C(C)C.
What is the InChIKey of ethyl 5-(4-methylphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate?
The InChIKey is AEOFNGWQQNIFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-5-24-18(23)14-10-15(13-8-6-12(4)7-9-13)19-16(14)20-21-17(22)11(2)3/h6-11,19-20H,5H2,1-4H3,(H,21,22).
What are the key properties of ethyl 5-(4-methylphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate?
ethyl 5-(4-methylphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 42597061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).