5-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]-1H-imidazole-2-carbonitrile

C13H18N4O — CID 71113075

IUPAC5-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]-1H-imidazole-2-carbonitrile
SMILESCCCC1CC(=O)N(Cc2nc(C#N)[nH]c2C)C1
InChIInChI=1S/C13H18N4O/c1-3-4-10-5-13(18)17(7-10)8-11-9(2)15-12(6-14)16-11/h10H,3-5,7-8H2,1-2H3,(H,15,16)
InChIKeyNCHQUVMCTOLPGQ-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.74
Rot. Bonds4

About 5-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]-1H-imidazole-2-carbonitrile

5-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]-1H-imidazole-2-carbonitrile (PubChem CID 71113075) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]-1H-imidazole-2-carbonitrile.

Molecular Properties

Compound Name5-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]-1H-imidazole-2-carbonitrile
PubChem CID71113075
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name5-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]-1H-imidazole-2-carbonitrile
SMILESCCCC1CC(=O)N(Cc2nc(C#N)[nH]c2C)C1
InChIInChI=1S/C13H18N4O/c1-3-4-10-5-13(18)17(7-10)8-11-9(2)15-12(6-14)16-11/h10H,3-5,7-8H2,1-2H3,(H,15,16)
InChIKeyNCHQUVMCTOLPGQ-UHFFFAOYSA-N
XLogP1.74
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]-1H-imidazole-2-carbonitrile?
The IUPAC name of 5-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]-1H-imidazole-2-carbonitrile (CID 71113075) is 5-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]-1H-imidazole-2-carbonitrile.
What is the SMILES notation for 5-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]-1H-imidazole-2-carbonitrile?
The canonical SMILES for 5-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]-1H-imidazole-2-carbonitrile is CCCC1CC(=O)N(Cc2nc(C#N)[nH]c2C)C1.
What is the InChIKey of 5-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]-1H-imidazole-2-carbonitrile?
The InChIKey is NCHQUVMCTOLPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-3-4-10-5-13(18)17(7-10)8-11-9(2)15-12(6-14)16-11/h10H,3-5,7-8H2,1-2H3,(H,15,16).
What are the key properties of 5-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]-1H-imidazole-2-carbonitrile?
5-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]-1H-imidazole-2-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]-1H-imidazole-2-carbonitrile is sourced from PubChem (CID 71113075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).