ethyl 2-[azido-(4-chlorophenyl)methyl]-1,4-dimethylpyrrole-3-carboxylate

C16H17ClN4O2 — CID 118095196

IUPACethyl 2-[azido-(4-chlorophenyl)methyl]-1,4-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)cn(C)c1C(N=[N+]=[N-])c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN4O2/c1-4-23-16(22)13-10(2)9-21(3)15(13)14(19-20-18)11-5-7-12(17)8-6-11/h5-9,14H,4H2,1-3H3
InChIKeyJBSGICQTGLVYEE-UHFFFAOYSA-N
MW332.79 g/mol
LogP4.56
Rot. Bonds5

About ethyl 2-[azido-(4-chlorophenyl)methyl]-1,4-dimethylpyrrole-3-carboxylate

ethyl 2-[azido-(4-chlorophenyl)methyl]-1,4-dimethylpyrrole-3-carboxylate (PubChem CID 118095196) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is ethyl 2-[azido-(4-chlorophenyl)methyl]-1,4-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[azido-(4-chlorophenyl)methyl]-1,4-dimethylpyrrole-3-carboxylate
PubChem CID118095196
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Nameethyl 2-[azido-(4-chlorophenyl)methyl]-1,4-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)cn(C)c1C(N=[N+]=[N-])c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN4O2/c1-4-23-16(22)13-10(2)9-21(3)15(13)14(19-20-18)11-5-7-12(17)8-6-11/h5-9,14H,4H2,1-3H3
InChIKeyJBSGICQTGLVYEE-UHFFFAOYSA-N
XLogP4.56
TPSA79.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-azido-2-(4-chlorophenyl)acetate
CID 135075502
[(2-bromo-5-ethoxycarbonyl-3-propan-2-ylimidazol-4-yl)-(4-chlorophenyl)methyl]imino-iminoazanium
CID 149172010
ethyl 2-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate
CID 118095213
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
ethyl 3-[bis(4-chlorophenyl)methyl]-6-hydroxy-2,4-dimethylbenzoate
CID 25256946
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
methyl 2-azido-3-(4-chlorophenyl)-3-methylbutanoate
CID 90993851
ethyl 4-[(4-chlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
CID 82877565
4-[5-[azido-(4-chlorophenyl)methyl]-4-ethyl-1-propan-2-ylimidazol-2-yl]-1-methyl-3,6-dihydro-2H-pyridine
CID 151834266

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[azido-(4-chlorophenyl)methyl]-1,4-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2-[azido-(4-chlorophenyl)methyl]-1,4-dimethylpyrrole-3-carboxylate (CID 118095196) is ethyl 2-[azido-(4-chlorophenyl)methyl]-1,4-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-[azido-(4-chlorophenyl)methyl]-1,4-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-[azido-(4-chlorophenyl)methyl]-1,4-dimethylpyrrole-3-carboxylate is CCOC(=O)c1c(C)cn(C)c1C(N=[N+]=[N-])c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[azido-(4-chlorophenyl)methyl]-1,4-dimethylpyrrole-3-carboxylate?
The InChIKey is JBSGICQTGLVYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c1-4-23-16(22)13-10(2)9-21(3)15(13)14(19-20-18)11-5-7-12(17)8-6-11/h5-9,14H,4H2,1-3H3.
What are the key properties of ethyl 2-[azido-(4-chlorophenyl)methyl]-1,4-dimethylpyrrole-3-carboxylate?
ethyl 2-[azido-(4-chlorophenyl)methyl]-1,4-dimethylpyrrole-3-carboxylate has a molecular weight of 332.79 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[azido-(4-chlorophenyl)methyl]-1,4-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 118095196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).