N-(3-imidazol-1-ylpropyl)-2-oxo-1H-pyridine-3-carboxamide

C12H14N4O2 — CID 47140603

IUPACN-(3-imidazol-1-ylpropyl)-2-oxo-1H-pyridine-3-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc[nH]c1=O
InChIInChI=1S/C12H14N4O2/c17-11-10(3-1-4-14-11)12(18)15-5-2-7-16-8-6-13-9-16/h1,3-4,6,8-9H,2,5,7H2,(H,14,17)(H,15,18)
InChIKeyIDYNIUMIXHTEHH-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.39
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)-2-oxo-1H-pyridine-3-carboxamide

N-(3-imidazol-1-ylpropyl)-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 47140603) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-oxo-1H-pyridine-3-carboxamide
PubChem CID47140603
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-oxo-1H-pyridine-3-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc[nH]c1=O
InChIInChI=1S/C12H14N4O2/c17-11-10(3-1-4-14-11)12(18)15-5-2-7-16-8-6-13-9-16/h1,3-4,6,8-9H,2,5,7H2,(H,14,17)(H,15,18)
InChIKeyIDYNIUMIXHTEHH-UHFFFAOYSA-N
XLogP0.39
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-oxo-1H-pyridine-3-carboxamide (CID 47140603) is N-(3-imidazol-1-ylpropyl)-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-oxo-1H-pyridine-3-carboxamide is O=C(NCCCn1ccnc1)c1ccc[nH]c1=O.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is IDYNIUMIXHTEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c17-11-10(3-1-4-14-11)12(18)15-5-2-7-16-8-6-13-9-16/h1,3-4,6,8-9H,2,5,7H2,(H,14,17)(H,15,18).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-oxo-1H-pyridine-3-carboxamide?
N-(3-imidazol-1-ylpropyl)-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 246.27 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 47140603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).