ethyl 2-[C-phenoxy-N-(pyridine-2-carboximidoyl)carbonimidoyl]-1H-pyrrole-3-carboxylate

C20H18N4O3 — CID 137137520

IUPACethyl 2-[C-phenoxy-N-(pyridine-2-carboximidoyl)carbonimidoyl]-1H-pyrrole-3-carboxylate
SMILES[H]/N=C(\N=C(/Oc1ccccc1)c1[nH]ccc1C(=O)OCC)c1ccccn1
InChIInChI=1S/C20H18N4O3/c1-2-26-20(25)15-11-13-23-17(15)19(27-14-8-4-3-5-9-14)24-18(21)16-10-6-7-12-22-16/h3-13,21,23H,2H2,1H3/b21-18-,24-19-
InChIKeyWPQRUIXUVYXYRN-RHQUDBSESA-N
MW362.39 g/mol
LogP3.44
Rot. Bonds5

About ethyl 2-[C-phenoxy-N-(pyridine-2-carboximidoyl)carbonimidoyl]-1H-pyrrole-3-carboxylate

ethyl 2-[C-phenoxy-N-(pyridine-2-carboximidoyl)carbonimidoyl]-1H-pyrrole-3-carboxylate (PubChem CID 137137520) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is ethyl 2-[C-phenoxy-N-(pyridine-2-carboximidoyl)carbonimidoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[C-phenoxy-N-(pyridine-2-carboximidoyl)carbonimidoyl]-1H-pyrrole-3-carboxylate
PubChem CID137137520
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Nameethyl 2-[C-phenoxy-N-(pyridine-2-carboximidoyl)carbonimidoyl]-1H-pyrrole-3-carboxylate
SMILES[H]/N=C(\N=C(/Oc1ccccc1)c1[nH]ccc1C(=O)OCC)c1ccccn1
InChIInChI=1S/C20H18N4O3/c1-2-26-20(25)15-11-13-23-17(15)19(27-14-8-4-3-5-9-14)24-18(21)16-10-6-7-12-22-16/h3-13,21,23H,2H2,1H3/b21-18-,24-19-
InChIKeyWPQRUIXUVYXYRN-RHQUDBSESA-N
XLogP3.44
TPSA100.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl pyridine-2-carboxylate
CID 17307
palladium(2+);bis([N-(pyridine-2-carboximidoyl)-C-pyridin-2-ylcarbonimidoyl]azanide)
CID 139149323
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
ethyl 4-(pyridine-2-carbonyl)-1H-pyrrole-2-carboxylate
CID 168911940
ethyl 3-phenyl-1H-pyrrole-2-carboxylate
CID 11790592
ethyl 2-[4-(phenylcarbamoyloxy)phenyl]-1H-pyrrole-3-carboxylate
CID 57261964
[N-(benzenecarboximidoyl)-C-pyridin-2-ylcarbonimidoyl]azanide
CID 163838886
ethyl 6-phenyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 165350273
ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate
CID 145287449
ethyl 5-methyl-2-phenylpyridine-3-carboxylate
CID 11849906
ethyl 2,5-dimethyl-1-[2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]pyrrole-3-carboxylate
CID 9033538
2-aminopyridine-3-carboxylic acid;ethyl 2-aminopyridine-3-carboxylate
CID 159950577

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[C-phenoxy-N-(pyridine-2-carboximidoyl)carbonimidoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-[C-phenoxy-N-(pyridine-2-carboximidoyl)carbonimidoyl]-1H-pyrrole-3-carboxylate (CID 137137520) is ethyl 2-[C-phenoxy-N-(pyridine-2-carboximidoyl)carbonimidoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-[C-phenoxy-N-(pyridine-2-carboximidoyl)carbonimidoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-[C-phenoxy-N-(pyridine-2-carboximidoyl)carbonimidoyl]-1H-pyrrole-3-carboxylate is [H]/N=C(\N=C(/Oc1ccccc1)c1[nH]ccc1C(=O)OCC)c1ccccn1.
What is the InChIKey of ethyl 2-[C-phenoxy-N-(pyridine-2-carboximidoyl)carbonimidoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is WPQRUIXUVYXYRN-RHQUDBSESA-N. The full InChI is InChI=1S/C20H18N4O3/c1-2-26-20(25)15-11-13-23-17(15)19(27-14-8-4-3-5-9-14)24-18(21)16-10-6-7-12-22-16/h3-13,21,23H,2H2,1H3/b21-18-,24-19-.
What are the key properties of ethyl 2-[C-phenoxy-N-(pyridine-2-carboximidoyl)carbonimidoyl]-1H-pyrrole-3-carboxylate?
ethyl 2-[C-phenoxy-N-(pyridine-2-carboximidoyl)carbonimidoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[C-phenoxy-N-(pyridine-2-carboximidoyl)carbonimidoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 137137520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).