2-bromo-N-[3-(1H-imidazol-2-yl)propyl]pyridine-3-carboxamide

C12H13BrN4O — CID 114036178

IUPAC2-bromo-N-[3-(1H-imidazol-2-yl)propyl]pyridine-3-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1cccnc1Br
InChIInChI=1S/C12H13BrN4O/c13-11-9(3-1-5-16-11)12(18)17-6-2-4-10-14-7-8-15-10/h1,3,5,7-8H,2,4,6H2,(H,14,15)(H,17,18)
InChIKeyRTMJMAGXRBMFEE-UHFFFAOYSA-N
MW309.17 g/mol
LogP1.93
Rot. Bonds5

About 2-bromo-N-[3-(1H-imidazol-2-yl)propyl]pyridine-3-carboxamide

2-bromo-N-[3-(1H-imidazol-2-yl)propyl]pyridine-3-carboxamide (PubChem CID 114036178) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 2-bromo-N-[3-(1H-imidazol-2-yl)propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[3-(1H-imidazol-2-yl)propyl]pyridine-3-carboxamide
PubChem CID114036178
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name2-bromo-N-[3-(1H-imidazol-2-yl)propyl]pyridine-3-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1cccnc1Br
InChIInChI=1S/C12H13BrN4O/c13-11-9(3-1-5-16-11)12(18)17-6-2-4-10-14-7-8-15-10/h1,3,5,7-8H,2,4,6H2,(H,14,15)(H,17,18)
InChIKeyRTMJMAGXRBMFEE-UHFFFAOYSA-N
XLogP1.93
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(3-hydroxypropyl)pyridine-3-carboxamide
CID 103819583
3,5-dibromo-N-[3-(1H-imidazol-2-yl)propyl]benzamide
CID 107973143
2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]-3-nitrobenzamide
CID 107076623
2-bromo-N-pent-4-ynylpyridine-3-carboxamide
CID 103755606
2-bromo-N-(5-hydroxy-4-methylpentyl)pyridine-3-carboxamide
CID 103862151
N-[2-(1H-imidazol-2-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 115620327
2-bromo-N-(5-methoxypentyl)pyridine-3-carboxamide
CID 103755024
N-[3-(1H-imidazol-2-yl)propyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 103120564
methyl 6-[(2-bromopyridine-3-carbonyl)amino]hexanoate
CID 113255495
2-bromo-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
CID 103753970
5-amino-2,3-dichloro-N-[3-(1H-imidazol-2-yl)propyl]benzamide
CID 107185960
2-bromo-N-[3-(methylamino)-3-oxopropyl]pyridine-3-carboxamide
CID 103754952

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(1H-imidazol-2-yl)propyl]pyridine-3-carboxamide?
The IUPAC name of 2-bromo-N-[3-(1H-imidazol-2-yl)propyl]pyridine-3-carboxamide (CID 114036178) is 2-bromo-N-[3-(1H-imidazol-2-yl)propyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-bromo-N-[3-(1H-imidazol-2-yl)propyl]pyridine-3-carboxamide?
The canonical SMILES for 2-bromo-N-[3-(1H-imidazol-2-yl)propyl]pyridine-3-carboxamide is O=C(NCCCc1ncc[nH]1)c1cccnc1Br.
What is the InChIKey of 2-bromo-N-[3-(1H-imidazol-2-yl)propyl]pyridine-3-carboxamide?
The InChIKey is RTMJMAGXRBMFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c13-11-9(3-1-5-16-11)12(18)17-6-2-4-10-14-7-8-15-10/h1,3,5,7-8H,2,4,6H2,(H,14,15)(H,17,18).
What are the key properties of 2-bromo-N-[3-(1H-imidazol-2-yl)propyl]pyridine-3-carboxamide?
2-bromo-N-[3-(1H-imidazol-2-yl)propyl]pyridine-3-carboxamide has a molecular weight of 309.17 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(1H-imidazol-2-yl)propyl]pyridine-3-carboxamide is sourced from PubChem (CID 114036178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).