ethyl 5-[(4-methoxyphenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C16H19N3O3 — CID 692272

IUPACethyl 5-[(4-methoxyphenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/N=N/c2ccc(OC)cc2)c1C
InChIInChI=1S/C16H19N3O3/c1-5-22-16(20)14-10(2)15(17-11(14)3)19-18-12-6-8-13(21-4)9-7-12/h6-9,17H,5H2,1-4H3/b19-18+
InChIKeyJTVTYQJGAQTJPU-VHEBQXMUSA-N
MW301.35 g/mol
LogP4.23
Rot. Bonds5

About ethyl 5-[(4-methoxyphenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(4-methoxyphenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 692272) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl 5-[(4-methoxyphenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-methoxyphenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID692272
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethyl 5-[(4-methoxyphenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/N=N/c2ccc(OC)cc2)c1C
InChIInChI=1S/C16H19N3O3/c1-5-22-16(20)14-10(2)15(17-11(14)3)19-18-12-6-8-13(21-4)9-7-12/h6-9,17H,5H2,1-4H3/b19-18+
InChIKeyJTVTYQJGAQTJPU-VHEBQXMUSA-N
XLogP4.23
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-methoxyphenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(4-methoxyphenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 692272) is ethyl 5-[(4-methoxyphenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-methoxyphenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-methoxyphenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/N=N/c2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl 5-[(4-methoxyphenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is JTVTYQJGAQTJPU-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-5-22-16(20)14-10(2)15(17-11(14)3)19-18-12-6-8-13(21-4)9-7-12/h6-9,17H,5H2,1-4H3/b19-18+.
What are the key properties of ethyl 5-[(4-methoxyphenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(4-methoxyphenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-methoxyphenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 692272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).