5-(4-iodo-1H-pyrazol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine

C9H12IN3 — CID 19751513

IUPAC5-(4-iodo-1H-pyrazol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine
SMILESCN1CCC=C(c2[nH]ncc2I)C1
InChIInChI=1S/C9H12IN3/c1-13-4-2-3-7(6-13)9-8(10)5-11-12-9/h3,5H,2,4,6H2,1H3,(H,11,12)
InChIKeyKIKMJHJIUXJDPJ-UHFFFAOYSA-N
MW289.12 g/mol
LogP1.73
Rot. Bonds1

About 5-(4-iodo-1H-pyrazol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine

5-(4-iodo-1H-pyrazol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine (PubChem CID 19751513) has the molecular formula C9H12IN3 and a molecular weight of 289.12 g/mol. Its IUPAC name is 5-(4-iodo-1H-pyrazol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name5-(4-iodo-1H-pyrazol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine
PubChem CID19751513
Molecular FormulaC9H12IN3
Molecular Weight289.12 g/mol
Exact Mass289.01
IUPAC Name5-(4-iodo-1H-pyrazol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine
SMILESCN1CCC=C(c2[nH]ncc2I)C1
InChIInChI=1S/C9H12IN3/c1-13-4-2-3-7(6-13)9-8(10)5-11-12-9/h3,5H,2,4,6H2,1H3,(H,11,12)
InChIKeyKIKMJHJIUXJDPJ-UHFFFAOYSA-N
XLogP1.73
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-4-methyl-1H-pyrazole
CID 123188772
5-[(3E)-2-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazole
CID 123371916
(E)-2-(4-fluoro-1H-pyrazol-5-yl)-N-methyl-N-propylprop-1-en-1-amine
CID 155452062
5-(5-bromo-4-iodo-1H-pyrazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridine
CID 19751503
5-(4-bromo-1H-pyrazol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine
CID 19751509
3-(4-Hept-1-ynyl-1H-pyrazol-3-yl)-1,2,5,6-tetrahydro-1-methylpyridine
CID 25205200
3-(4-Non-1-ynyl-1H-pyrazol-3-yl)-1,2,5,6-tetrahydro-1-methylpyridine
CID 25205204
3-(4-Hex-1-ynyl-1H-pyrazol-3-yl)-1,2,5,6-tetrahydro-1-methylpyridine
CID 25205205
3-[4-(5-Cyclohexyl-pent-1-ynyl)-1H-pyrazol-3-yl]-1,2,5,6-tetrahydro-1-methylpyridine
CID 25205207
1-methyl-5-[4-[(E)-oct-1-enyl]-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridine
CID 25205374
1-methyl-5-(4-pentyl-1H-pyrazol-5-yl)-3,6-dihydro-2H-pyridine
CID 25207303
5-(4-butyl-1H-pyrazol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine
CID 25207304

Frequently Asked Questions

What is the IUPAC name of 5-(4-iodo-1H-pyrazol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 5-(4-iodo-1H-pyrazol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine (CID 19751513) is 5-(4-iodo-1H-pyrazol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 5-(4-iodo-1H-pyrazol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 5-(4-iodo-1H-pyrazol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine is CN1CCC=C(c2[nH]ncc2I)C1.
What is the InChIKey of 5-(4-iodo-1H-pyrazol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine?
The InChIKey is KIKMJHJIUXJDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3/c1-13-4-2-3-7(6-13)9-8(10)5-11-12-9/h3,5H,2,4,6H2,1H3,(H,11,12).
What are the key properties of 5-(4-iodo-1H-pyrazol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine?
5-(4-iodo-1H-pyrazol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine has a molecular weight of 289.12 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-iodo-1H-pyrazol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 19751513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).