2-(1,3-diphenylpyrazol-4-yl)-5-methyl-3,4-dioxido-1,3,4-oxadiazole-3,4-diium

C18H14N4O3 — CID 71687887

IUPAC2-(1,3-diphenylpyrazol-4-yl)-5-methyl-3,4-dioxido-1,3,4-oxadiazole-3,4-diium
SMILESCc1oc(-c2cn(-c3ccccc3)nc2-c2ccccc2)[n+]([O-])[n+]1[O-]
InChIInChI=1S/C18H14N4O3/c1-13-21(23)22(24)18(25-13)16-12-20(15-10-6-3-7-11-15)19-17(16)14-8-4-2-5-9-14/h2-12H,1H3
InChIKeyFEXWCKMUDZTDJA-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.37
Rot. Bonds3

About 2-(1,3-diphenylpyrazol-4-yl)-5-methyl-3,4-dioxido-1,3,4-oxadiazole-3,4-diium

2-(1,3-diphenylpyrazol-4-yl)-5-methyl-3,4-dioxido-1,3,4-oxadiazole-3,4-diium (PubChem CID 71687887) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 2-(1,3-diphenylpyrazol-4-yl)-5-methyl-3,4-dioxido-1,3,4-oxadiazole-3,4-diium.

Molecular Properties

Compound Name2-(1,3-diphenylpyrazol-4-yl)-5-methyl-3,4-dioxido-1,3,4-oxadiazole-3,4-diium
PubChem CID71687887
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name2-(1,3-diphenylpyrazol-4-yl)-5-methyl-3,4-dioxido-1,3,4-oxadiazole-3,4-diium
SMILESCc1oc(-c2cn(-c3ccccc3)nc2-c2ccccc2)[n+]([O-])[n+]1[O-]
InChIInChI=1S/C18H14N4O3/c1-13-21(23)22(24)18(25-13)16-12-20(15-10-6-3-7-11-15)19-17(16)14-8-4-2-5-9-14/h2-12H,1H3
InChIKeyFEXWCKMUDZTDJA-UHFFFAOYSA-N
XLogP2.37
TPSA84.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3,4-triphenylpyrazole
CID 555882
4-(3-methoxyphenyl)-1,3-diphenylpyrazole
CID 166447646
2-(4-chlorophenyl)-5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1,3,4-oxadiazole
CID 90643446
3-(1,3-diphenylpyrazol-4-yl)pyridine
CID 166447662
1-(4-chlorophenyl)-4-methyl-3-phenylpyrazole
CID 683196
3-(3-chlorophenyl)-1-(4-methoxyphenyl)-4-phenylpyrazole
CID 166447647
N-[(1,3-diphenylpyrazol-4-yl)methyl]-4,6-dimethylpyrimidin-2-amine
CID 31536512
4-methyl-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
CID 53474364
2-(3,5-dimethylpyrazol-1-yl)-4-(1,3-diphenylpyrazol-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135542004
(NE)-N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 5337245
3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbaldehyde
CID 818637
2-(1,3-diphenylpyrazol-4-yl)-1,3-benzothiazole
CID 46870644

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diphenylpyrazol-4-yl)-5-methyl-3,4-dioxido-1,3,4-oxadiazole-3,4-diium?
The IUPAC name of 2-(1,3-diphenylpyrazol-4-yl)-5-methyl-3,4-dioxido-1,3,4-oxadiazole-3,4-diium (CID 71687887) is 2-(1,3-diphenylpyrazol-4-yl)-5-methyl-3,4-dioxido-1,3,4-oxadiazole-3,4-diium.
What is the SMILES notation for 2-(1,3-diphenylpyrazol-4-yl)-5-methyl-3,4-dioxido-1,3,4-oxadiazole-3,4-diium?
The canonical SMILES for 2-(1,3-diphenylpyrazol-4-yl)-5-methyl-3,4-dioxido-1,3,4-oxadiazole-3,4-diium is Cc1oc(-c2cn(-c3ccccc3)nc2-c2ccccc2)[n+]([O-])[n+]1[O-].
What is the InChIKey of 2-(1,3-diphenylpyrazol-4-yl)-5-methyl-3,4-dioxido-1,3,4-oxadiazole-3,4-diium?
The InChIKey is FEXWCKMUDZTDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c1-13-21(23)22(24)18(25-13)16-12-20(15-10-6-3-7-11-15)19-17(16)14-8-4-2-5-9-14/h2-12H,1H3.
What are the key properties of 2-(1,3-diphenylpyrazol-4-yl)-5-methyl-3,4-dioxido-1,3,4-oxadiazole-3,4-diium?
2-(1,3-diphenylpyrazol-4-yl)-5-methyl-3,4-dioxido-1,3,4-oxadiazole-3,4-diium has a molecular weight of 334.34 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diphenylpyrazol-4-yl)-5-methyl-3,4-dioxido-1,3,4-oxadiazole-3,4-diium is sourced from PubChem (CID 71687887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).