5-bromo-2-[3-(difluoromethoxy)-1-(4-iodopyrazol-1-yl)propyl]pyridine

C12H11BrF2IN3O — CID 167422879

IUPAC5-bromo-2-[3-(difluoromethoxy)-1-(4-iodopyrazol-1-yl)propyl]pyridine
SMILESFC(F)OCCC(c1ccc(Br)cn1)n1cc(I)cn1
InChIInChI=1S/C12H11BrF2IN3O/c13-8-1-2-10(17-5-8)11(3-4-20-12(14)15)19-7-9(16)6-18-19/h1-2,5-7,11-12H,3-4H2
InChIKeyKXHWPZPJQCFVRJ-UHFFFAOYSA-N
MW458.04 g/mol
LogP3.86
Rot. Bonds6

About 5-bromo-2-[3-(difluoromethoxy)-1-(4-iodopyrazol-1-yl)propyl]pyridine

5-bromo-2-[3-(difluoromethoxy)-1-(4-iodopyrazol-1-yl)propyl]pyridine (PubChem CID 167422879) has the molecular formula C12H11BrF2IN3O and a molecular weight of 458.04 g/mol. Its IUPAC name is 5-bromo-2-[3-(difluoromethoxy)-1-(4-iodopyrazol-1-yl)propyl]pyridine.

Molecular Properties

Compound Name5-bromo-2-[3-(difluoromethoxy)-1-(4-iodopyrazol-1-yl)propyl]pyridine
PubChem CID167422879
Molecular FormulaC12H11BrF2IN3O
Molecular Weight458.04 g/mol
Exact Mass456.91
IUPAC Name5-bromo-2-[3-(difluoromethoxy)-1-(4-iodopyrazol-1-yl)propyl]pyridine
SMILESFC(F)OCCC(c1ccc(Br)cn1)n1cc(I)cn1
InChIInChI=1S/C12H11BrF2IN3O/c13-8-1-2-10(17-5-8)11(3-4-20-12(14)15)19-7-9(16)6-18-19/h1-2,5-7,11-12H,3-4H2
InChIKeyKXHWPZPJQCFVRJ-UHFFFAOYSA-N
XLogP3.86
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.04
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[1-[4-[1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]pyridine
CID 167421385
5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]pyridine
CID 167422513
5-[3-chloro-6-[4-(difluoromethyl)triazol-1-yl]-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-(2-methylimidazol-1-yl)pyrazol-1-yl]propyl]pyridine
CID 167422672
5-bromo-2-[(1R)-1-(4-iodophenoxy)butyl]pyridine
CID 124640267
1-[(1S)-1-(5-bromo-2-pyridinyl)-2-fluoroethyl]piperazine
CID 131260384
4-iodo-1-(3-methylpentan-2-yl)pyrazole
CID 130748253
1-(5-bromo-2-pyridinyl)pentan-1-amine
CID 70087058
2-(4-bromophenyl)-1-(5-bromo-2-pyridinyl)ethanol
CID 113393940
1-[(1S)-1-(5-bromo-2-pyridinyl)butyl]piperazine
CID 171276282
1-[(1R)-1-(5-bromo-2-pyridinyl)hexyl]piperazine;dihydrochloride
CID 171307679
ethyl (3R)-3-amino-3-(5-bromo-2-pyridinyl)-2-fluoropropanoate
CID 171240736
1-(5-bromo-2-pyridinyl)-2-methylpentan-1-ol
CID 107892788

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(difluoromethoxy)-1-(4-iodopyrazol-1-yl)propyl]pyridine?
The IUPAC name of 5-bromo-2-[3-(difluoromethoxy)-1-(4-iodopyrazol-1-yl)propyl]pyridine (CID 167422879) is 5-bromo-2-[3-(difluoromethoxy)-1-(4-iodopyrazol-1-yl)propyl]pyridine.
What is the SMILES notation for 5-bromo-2-[3-(difluoromethoxy)-1-(4-iodopyrazol-1-yl)propyl]pyridine?
The canonical SMILES for 5-bromo-2-[3-(difluoromethoxy)-1-(4-iodopyrazol-1-yl)propyl]pyridine is FC(F)OCCC(c1ccc(Br)cn1)n1cc(I)cn1.
What is the InChIKey of 5-bromo-2-[3-(difluoromethoxy)-1-(4-iodopyrazol-1-yl)propyl]pyridine?
The InChIKey is KXHWPZPJQCFVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2IN3O/c13-8-1-2-10(17-5-8)11(3-4-20-12(14)15)19-7-9(16)6-18-19/h1-2,5-7,11-12H,3-4H2.
What are the key properties of 5-bromo-2-[3-(difluoromethoxy)-1-(4-iodopyrazol-1-yl)propyl]pyridine?
5-bromo-2-[3-(difluoromethoxy)-1-(4-iodopyrazol-1-yl)propyl]pyridine has a molecular weight of 458.04 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(difluoromethoxy)-1-(4-iodopyrazol-1-yl)propyl]pyridine is sourced from PubChem (CID 167422879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).