5-(3-chlorophenyl)-2-(4-methylpyrazin-4-ium-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine

C17H16ClN4O+ — CID 91233354

IUPAC5-(3-chlorophenyl)-2-(4-methylpyrazin-4-ium-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
SMILESC[n+]1ccnc(-c2nc3c(o2)CCN(c2cccc(Cl)c2)C3)c1
InChIInChI=1S/C17H16ClN4O/c1-21-8-6-19-15(10-21)17-20-14-11-22(7-5-16(14)23-17)13-4-2-3-12(18)9-13/h2-4,6,8-10H,5,7,11H2,1H3/q+1
InChIKeyOHJWKPITYNXGMN-UHFFFAOYSA-N
MW327.80 g/mol
LogP2.78
Rot. Bonds2

About 5-(3-chlorophenyl)-2-(4-methylpyrazin-4-ium-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine

5-(3-chlorophenyl)-2-(4-methylpyrazin-4-ium-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine (PubChem CID 91233354) has the molecular formula C17H16ClN4O+ and a molecular weight of 327.80 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-(4-methylpyrazin-4-ium-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2-(4-methylpyrazin-4-ium-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
PubChem CID91233354
Molecular FormulaC17H16ClN4O+
Molecular Weight327.80 g/mol
Exact Mass327.10
IUPAC Name5-(3-chlorophenyl)-2-(4-methylpyrazin-4-ium-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
SMILESC[n+]1ccnc(-c2nc3c(o2)CCN(c2cccc(Cl)c2)C3)c1
InChIInChI=1S/C17H16ClN4O/c1-21-8-6-19-15(10-21)17-20-14-11-22(7-5-16(14)23-17)13-4-2-3-12(18)9-13/h2-4,6,8-10H,5,7,11H2,1H3/q+1
InChIKeyOHJWKPITYNXGMN-UHFFFAOYSA-N
XLogP2.78
TPSA46.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(3,5-dichlorophenyl)-2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 58076920
5-(4-chlorophenyl)-2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 58077055
5-(3,5-difluorophenyl)-2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 46932860
5-(3-chlorophenyl)-2-(4,5-dihydroazocin-2-yl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
CID 91311955
5-(5-fluoro-2-methylphenyl)-2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 58076728
2-[2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile
CID 46932863
2-methyl-6-(2-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)benzonitrile
CID 58076999
5-(3-fluoro-5-methylphenyl)-2-(1,3-oxazol-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 58077208
2-(3-chlorophenyl)-5-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine;2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile;bis(2-(4-fluorophenyl)-5-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine);2-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile;2-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile;2-(4-methylphenyl)-5-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine;2-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)pyridine-3-carbonitrile;2-phenyl-5-pyridin-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 159657369
2-(3-ethyl-3H-azepin-7-yl)-5-(3-fluorophenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
CID 91436275
4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
CID 112724317
2-chloro-4-[4-(3-chlorophenyl)piperazin-1-yl]-5-methylpyrimidine
CID 79075282

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2-(4-methylpyrazin-4-ium-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
The IUPAC name of 5-(3-chlorophenyl)-2-(4-methylpyrazin-4-ium-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine (CID 91233354) is 5-(3-chlorophenyl)-2-(4-methylpyrazin-4-ium-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine.
What is the SMILES notation for 5-(3-chlorophenyl)-2-(4-methylpyrazin-4-ium-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
The canonical SMILES for 5-(3-chlorophenyl)-2-(4-methylpyrazin-4-ium-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine is C[n+]1ccnc(-c2nc3c(o2)CCN(c2cccc(Cl)c2)C3)c1.
What is the InChIKey of 5-(3-chlorophenyl)-2-(4-methylpyrazin-4-ium-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
The InChIKey is OHJWKPITYNXGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN4O/c1-21-8-6-19-15(10-21)17-20-14-11-22(7-5-16(14)23-17)13-4-2-3-12(18)9-13/h2-4,6,8-10H,5,7,11H2,1H3/q+1.
What are the key properties of 5-(3-chlorophenyl)-2-(4-methylpyrazin-4-ium-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine?
5-(3-chlorophenyl)-2-(4-methylpyrazin-4-ium-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine has a molecular weight of 327.80 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2-(4-methylpyrazin-4-ium-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine is sourced from PubChem (CID 91233354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).