5-[2-ethyl-2-(oxan-4-yl)pyrazol-2-ium-3-yl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole

C20H25N4O3+ — CID 87981781

IUPAC5-[2-ethyl-2-(oxan-4-yl)pyrazol-2-ium-3-yl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole
SMILESCC[N+]1(C2CCOCC2)N=CC=C1c1nc(Cc2ccc(OC)cc2)no1
InChIInChI=1S/C20H25N4O3/c1-3-24(16-9-12-26-13-10-16)18(8-11-21-24)20-22-19(23-27-20)14-15-4-6-17(25-2)7-5-15/h4-8,11,16H,3,9-10,12-14H2,1-2H3/q+1
InChIKeyCRINTIAZIYVKNF-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.03
Rot. Bonds6

About 5-[2-ethyl-2-(oxan-4-yl)pyrazol-2-ium-3-yl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole

5-[2-ethyl-2-(oxan-4-yl)pyrazol-2-ium-3-yl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole (PubChem CID 87981781) has the molecular formula C20H25N4O3+ and a molecular weight of 369.45 g/mol. Its IUPAC name is 5-[2-ethyl-2-(oxan-4-yl)pyrazol-2-ium-3-yl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-ethyl-2-(oxan-4-yl)pyrazol-2-ium-3-yl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole
PubChem CID87981781
Molecular FormulaC20H25N4O3+
Molecular Weight369.45 g/mol
Exact Mass369.19
IUPAC Name5-[2-ethyl-2-(oxan-4-yl)pyrazol-2-ium-3-yl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole
SMILESCC[N+]1(C2CCOCC2)N=CC=C1c1nc(Cc2ccc(OC)cc2)no1
InChIInChI=1S/C20H25N4O3/c1-3-24(16-9-12-26-13-10-16)18(8-11-21-24)20-22-19(23-27-20)14-15-4-6-17(25-2)7-5-15/h4-8,11,16H,3,9-10,12-14H2,1-2H3/q+1
InChIKeyCRINTIAZIYVKNF-UHFFFAOYSA-N
XLogP3.03
TPSA69.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-(oxan-4-yl)methyl]acetamide
CID 128994619
4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 61375130
4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 63349298
3-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-oxadiazole
CID 12762723
5-[[(2R,4S)-2-ethyloxan-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 124864024
5-[(2-ethyloxan-4-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 119043444
3-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 4691489
N-[[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 61374743
3-[(4-methoxyphenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 120838644
5-(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole
CID 100643804
4-[2-[3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]indol-1-yl]ethyl]morpholine
CID 10158990
3-[(4-methoxyphenyl)methyl]-5-[(2S,3S)-3-phenyloxolan-2-yl]-1,2,4-oxadiazole
CID 128994621

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethyl-2-(oxan-4-yl)pyrazol-2-ium-3-yl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[2-ethyl-2-(oxan-4-yl)pyrazol-2-ium-3-yl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole (CID 87981781) is 5-[2-ethyl-2-(oxan-4-yl)pyrazol-2-ium-3-yl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-ethyl-2-(oxan-4-yl)pyrazol-2-ium-3-yl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-ethyl-2-(oxan-4-yl)pyrazol-2-ium-3-yl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole is CC[N+]1(C2CCOCC2)N=CC=C1c1nc(Cc2ccc(OC)cc2)no1.
What is the InChIKey of 5-[2-ethyl-2-(oxan-4-yl)pyrazol-2-ium-3-yl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is CRINTIAZIYVKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N4O3/c1-3-24(16-9-12-26-13-10-16)18(8-11-21-24)20-22-19(23-27-20)14-15-4-6-17(25-2)7-5-15/h4-8,11,16H,3,9-10,12-14H2,1-2H3/q+1.
What are the key properties of 5-[2-ethyl-2-(oxan-4-yl)pyrazol-2-ium-3-yl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole?
5-[2-ethyl-2-(oxan-4-yl)pyrazol-2-ium-3-yl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 369.45 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethyl-2-(oxan-4-yl)pyrazol-2-ium-3-yl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 87981781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).