methyl 5-methyl-2-oxo-1-(pyridin-3-ylmethyl)-3H-pyrrole-4-carboxylate

C13H14N2O3 — CID 741366

IUPACmethyl 5-methyl-2-oxo-1-(pyridin-3-ylmethyl)-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2cccnc2)C(=O)C1
InChIInChI=1S/C13H14N2O3/c1-9-11(13(17)18-2)6-12(16)15(9)8-10-4-3-5-14-7-10/h3-5,7H,6,8H2,1-2H3
InChIKeyPAJUWCQBIRFLPF-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.26
Rot. Bonds3

About methyl 5-methyl-2-oxo-1-(pyridin-3-ylmethyl)-3H-pyrrole-4-carboxylate

methyl 5-methyl-2-oxo-1-(pyridin-3-ylmethyl)-3H-pyrrole-4-carboxylate (PubChem CID 741366) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 5-methyl-2-oxo-1-(pyridin-3-ylmethyl)-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-oxo-1-(pyridin-3-ylmethyl)-3H-pyrrole-4-carboxylate
PubChem CID741366
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 5-methyl-2-oxo-1-(pyridin-3-ylmethyl)-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2cccnc2)C(=O)C1
InChIInChI=1S/C13H14N2O3/c1-9-11(13(17)18-2)6-12(16)15(9)8-10-4-3-5-14-7-10/h3-5,7H,6,8H2,1-2H3
InChIKeyPAJUWCQBIRFLPF-UHFFFAOYSA-N
XLogP1.26
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-oxo-1-(pyridin-3-ylmethyl)-3H-pyrrole-4-carboxylate?
The IUPAC name of methyl 5-methyl-2-oxo-1-(pyridin-3-ylmethyl)-3H-pyrrole-4-carboxylate (CID 741366) is methyl 5-methyl-2-oxo-1-(pyridin-3-ylmethyl)-3H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-oxo-1-(pyridin-3-ylmethyl)-3H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-2-oxo-1-(pyridin-3-ylmethyl)-3H-pyrrole-4-carboxylate is COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)C1.
What is the InChIKey of methyl 5-methyl-2-oxo-1-(pyridin-3-ylmethyl)-3H-pyrrole-4-carboxylate?
The InChIKey is PAJUWCQBIRFLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9-11(13(17)18-2)6-12(16)15(9)8-10-4-3-5-14-7-10/h3-5,7H,6,8H2,1-2H3.
What are the key properties of methyl 5-methyl-2-oxo-1-(pyridin-3-ylmethyl)-3H-pyrrole-4-carboxylate?
methyl 5-methyl-2-oxo-1-(pyridin-3-ylmethyl)-3H-pyrrole-4-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-oxo-1-(pyridin-3-ylmethyl)-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 741366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).