N-[(4-cyanophenyl)methyl]-4-hydroxy-N-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide

C15H15N3O4 — CID 54698228

IUPACN-[(4-cyanophenyl)methyl]-4-hydroxy-N-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
SMILESCON(Cc1ccc(C#N)cc1)C(=O)C1=C(O)C(=O)N(C)C1
InChIInChI=1S/C15H15N3O4/c1-17-9-12(13(19)15(17)21)14(20)18(22-2)8-11-5-3-10(7-16)4-6-11/h3-6,19H,8-9H2,1-2H3
InChIKeyPUSMVTIUGMUHGZ-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.73
Rot. Bonds4

About N-[(4-cyanophenyl)methyl]-4-hydroxy-N-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide

N-[(4-cyanophenyl)methyl]-4-hydroxy-N-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 54698228) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-4-hydroxy-N-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-4-hydroxy-N-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID54698228
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC NameN-[(4-cyanophenyl)methyl]-4-hydroxy-N-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
SMILESCON(Cc1ccc(C#N)cc1)C(=O)C1=C(O)C(=O)N(C)C1
InChIInChI=1S/C15H15N3O4/c1-17-9-12(13(19)15(17)21)14(20)18(22-2)8-11-5-3-10(7-16)4-6-11/h3-6,19H,8-9H2,1-2H3
InChIKeyPUSMVTIUGMUHGZ-UHFFFAOYSA-N
XLogP0.73
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-4-hydroxy-N-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-4-hydroxy-N-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide (CID 54698228) is N-[(4-cyanophenyl)methyl]-4-hydroxy-N-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-4-hydroxy-N-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-4-hydroxy-N-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide is CON(Cc1ccc(C#N)cc1)C(=O)C1=C(O)C(=O)N(C)C1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-4-hydroxy-N-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is PUSMVTIUGMUHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-17-9-12(13(19)15(17)21)14(20)18(22-2)8-11-5-3-10(7-16)4-6-11/h3-6,19H,8-9H2,1-2H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-4-hydroxy-N-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
N-[(4-cyanophenyl)methyl]-4-hydroxy-N-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 301.30 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-4-hydroxy-N-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 54698228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).