ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-phenyl-1H-pyrrole-3-carboxylate

C16H19N3O4 — CID 14144347

IUPACethyl 2-(2-ethoxycarbonylhydrazinyl)-5-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)NNc1[nH]c(-c2ccccc2)cc1C(=O)OCC
InChIInChI=1S/C16H19N3O4/c1-3-22-15(20)12-10-13(11-8-6-5-7-9-11)17-14(12)18-19-16(21)23-4-2/h5-10,17-18H,3-4H2,1-2H3,(H,19,21)
InChIKeyISNCHWRDOJBQHI-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.93
Rot. Bonds6

About ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-phenyl-1H-pyrrole-3-carboxylate

ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-phenyl-1H-pyrrole-3-carboxylate (PubChem CID 14144347) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-phenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxycarbonylhydrazinyl)-5-phenyl-1H-pyrrole-3-carboxylate
PubChem CID14144347
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Nameethyl 2-(2-ethoxycarbonylhydrazinyl)-5-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)NNc1[nH]c(-c2ccccc2)cc1C(=O)OCC
InChIInChI=1S/C16H19N3O4/c1-3-22-15(20)12-10-13(11-8-6-5-7-9-11)17-14(12)18-19-16(21)23-4-2/h5-10,17-18H,3-4H2,1-2H3,(H,19,21)
InChIKeyISNCHWRDOJBQHI-UHFFFAOYSA-N
XLogP2.93
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.93
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 2-amino-1H-indole-3-carboxylate
CID 1476606
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
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-(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 5-(4-methylphenyl)-2-[2-(2-methylpropanoyl)hydrazinyl]-1H-pyrrole-3-carboxylate
CID 42597061
ethyl 2-(2-butanoylhydrazinyl)-5-phenyl-1H-pyrrole-3-carboxylate
CID 42597062

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-phenyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-phenyl-1H-pyrrole-3-carboxylate (CID 14144347) is ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-phenyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-phenyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-phenyl-1H-pyrrole-3-carboxylate is CCOC(=O)NNc1[nH]c(-c2ccccc2)cc1C(=O)OCC.
What is the InChIKey of ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-phenyl-1H-pyrrole-3-carboxylate?
The InChIKey is ISNCHWRDOJBQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-3-22-15(20)12-10-13(11-8-6-5-7-9-11)17-14(12)18-19-16(21)23-4-2/h5-10,17-18H,3-4H2,1-2H3,(H,19,21).
What are the key properties of ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-phenyl-1H-pyrrole-3-carboxylate?
ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-phenyl-1H-pyrrole-3-carboxylate has a molecular weight of 317.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxycarbonylhydrazinyl)-5-phenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 14144347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).