3-[4-[5-(3-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]-2H-oxadiazol-3-ium-5-one

C17H14ClN4O2+ — CID 15270725

IUPAC3-[4-[5-(3-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]-2H-oxadiazol-3-ium-5-one
SMILESO=c1c[n+](-c2ccc(C3=NNC(c4cccc(Cl)c4)C3)cc2)[nH]o1
InChIInChI=1S/C17H13ClN4O2/c18-13-3-1-2-12(8-13)16-9-15(19-20-16)11-4-6-14(7-5-11)22-10-17(23)24-21-22/h1-8,10,16H,9H2,(H-,20,21,23)/p+1
InChIKeyZUTZBKCBXJNPKA-UHFFFAOYSA-O
MW341.78 g/mol
LogP2.34
Rot. Bonds3

About 3-[4-[5-(3-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]-2H-oxadiazol-3-ium-5-one

3-[4-[5-(3-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]-2H-oxadiazol-3-ium-5-one (PubChem CID 15270725) has the molecular formula C17H14ClN4O2+ and a molecular weight of 341.78 g/mol. Its IUPAC name is 3-[4-[5-(3-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name3-[4-[5-(3-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]-2H-oxadiazol-3-ium-5-one
PubChem CID15270725
Molecular FormulaC17H14ClN4O2+
Molecular Weight341.78 g/mol
Exact Mass341.08
IUPAC Name3-[4-[5-(3-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]-2H-oxadiazol-3-ium-5-one
SMILESO=c1c[n+](-c2ccc(C3=NNC(c4cccc(Cl)c4)C3)cc2)[nH]o1
InChIInChI=1S/C17H13ClN4O2/c18-13-3-1-2-12(8-13)16-9-15(19-20-16)11-4-6-14(7-5-11)22-10-17(23)24-21-22/h1-8,10,16H,9H2,(H-,20,21,23)/p+1
InChIKeyZUTZBKCBXJNPKA-UHFFFAOYSA-O
XLogP2.34
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(3-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 3-[4-[5-(3-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]-2H-oxadiazol-3-ium-5-one (CID 15270725) is 3-[4-[5-(3-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 3-[4-[5-(3-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 3-[4-[5-(3-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]-2H-oxadiazol-3-ium-5-one is O=c1c[n+](-c2ccc(C3=NNC(c4cccc(Cl)c4)C3)cc2)[nH]o1.
What is the InChIKey of 3-[4-[5-(3-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]-2H-oxadiazol-3-ium-5-one?
The InChIKey is ZUTZBKCBXJNPKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H13ClN4O2/c18-13-3-1-2-12(8-13)16-9-15(19-20-16)11-4-6-14(7-5-11)22-10-17(23)24-21-22/h1-8,10,16H,9H2,(H-,20,21,23)/p+1.
What are the key properties of 3-[4-[5-(3-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]-2H-oxadiazol-3-ium-5-one?
3-[4-[5-(3-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]-2H-oxadiazol-3-ium-5-one has a molecular weight of 341.78 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(3-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 15270725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).