ethyl 2,4-dimethyl-5-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate

C16H19N3O3 — CID 9114293

IUPACethyl 2,4-dimethyl-5-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccccn2)c1C
InChIInChI=1S/C16H19N3O3/c1-4-22-16(21)13-10(2)14(19-11(13)3)15(20)18-9-12-7-5-6-8-17-12/h5-8,19H,4,9H2,1-3H3,(H,18,20)
InChIKeyOCJPNUPHVFDRJT-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.13
Rot. Bonds5

About ethyl 2,4-dimethyl-5-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate (PubChem CID 9114293) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate
PubChem CID9114293
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethyl 2,4-dimethyl-5-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccccn2)c1C
InChIInChI=1S/C16H19N3O3/c1-4-22-16(21)13-10(2)14(19-11(13)3)15(20)18-9-12-7-5-6-8-17-12/h5-8,19H,4,9H2,1-3H3,(H,18,20)
InChIKeyOCJPNUPHVFDRJT-UHFFFAOYSA-N
XLogP2.13
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate (CID 9114293) is ethyl 2,4-dimethyl-5-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccccn2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate?
The InChIKey is OCJPNUPHVFDRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-4-22-16(21)13-10(2)14(19-11(13)3)15(20)18-9-12-7-5-6-8-17-12/h5-8,19H,4,9H2,1-3H3,(H,18,20).
What are the key properties of ethyl 2,4-dimethyl-5-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9114293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).