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

C16H19N3O2 — CID 732208

IUPACethyl 2,4-dimethyl-5-[(4-methylphenyl)diazenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/N=N/c2ccc(C)cc2)c1C
InChIInChI=1S/C16H19N3O2/c1-5-21-16(20)14-11(3)15(17-12(14)4)19-18-13-8-6-10(2)7-9-13/h6-9,17H,5H2,1-4H3/b19-18+
InChIKeyMBGJCPFICKYQPF-VHEBQXMUSA-N
MW285.35 g/mol
LogP4.53
Rot. Bonds4

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

ethyl 2,4-dimethyl-5-[(4-methylphenyl)diazenyl]-1H-pyrrole-3-carboxylate (PubChem CID 732208) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(4-methylphenyl)diazenyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(4-methylphenyl)diazenyl]-1H-pyrrole-3-carboxylate
PubChem CID732208
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Nameethyl 2,4-dimethyl-5-[(4-methylphenyl)diazenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/N=N/c2ccc(C)cc2)c1C
InChIInChI=1S/C16H19N3O2/c1-5-21-16(20)14-11(3)15(17-12(14)4)19-18-13-8-6-10(2)7-9-13/h6-9,17H,5H2,1-4H3/b19-18+
InChIKeyMBGJCPFICKYQPF-VHEBQXMUSA-N
XLogP4.53
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-1H-indole-3-carboxylate
CID 1476606
ethyl 2-[2-(4-methoxyphenyl)hydrazin-1-ylidene]-3,5-dimethyl-2H-pyrrole-4-carboxylate
CID 692272
ethyl (5Z)-5-[(3-methoxyphenyl)hydrazinylidene]-2,4-dimethylpyrrole-3-carboxylate
CID 732206
ethyl 3,5-dimethyl-2-[(3-methylphenyl)hydrazono]-2H-pyrrole-4-carboxylate
CID 732209
ethyl 3,5-dimethyl-2-(phenylhydrazono)-2H-pyrrole-4-carboxylate
CID 780157
ethyl 2-[2-(2,4-dimethylphenyl)hydrazin-1-ylidene]-3,5-dimethyl-2H-pyrrole-4-carboxylate
CID 1537231
5-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)diazenyl]benzene-1,3-dicarboxylic acid
CID 5066197
ethyl 5-[({[4-(acetylamino)phenyl]amino}carbonyl)amino]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9508099
ethyl 2-amino-5-methyl-1H-pyrrole-3-carboxylate
CID 14144333
Methyl 2-amino-1H-indole-3-carboxylate
CID 15154323
ethyl 2-[(2-chlorophenyl)hydrazono]-3,5-dimethyl-2H-pyrrole-4-carboxylate
CID 732205
2,4-Dimethyl-5-[(2-methylphenyl)hydrazinylidene]-3-pyrrolecarboxylic acid ethyl ester
CID 732210

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(4-methylphenyl)diazenyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(4-methylphenyl)diazenyl]-1H-pyrrole-3-carboxylate (CID 732208) is ethyl 2,4-dimethyl-5-[(4-methylphenyl)diazenyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(4-methylphenyl)diazenyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(4-methylphenyl)diazenyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/N=N/c2ccc(C)cc2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(4-methylphenyl)diazenyl]-1H-pyrrole-3-carboxylate?
The InChIKey is MBGJCPFICKYQPF-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-5-21-16(20)14-11(3)15(17-12(14)4)19-18-13-8-6-10(2)7-9-13/h6-9,17H,5H2,1-4H3/b19-18+.
What are the key properties of ethyl 2,4-dimethyl-5-[(4-methylphenyl)diazenyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(4-methylphenyl)diazenyl]-1H-pyrrole-3-carboxylate has a molecular weight of 285.35 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(4-methylphenyl)diazenyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 732208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).