1-oxo-2-phenylpyrazol-1-ium-3-one

C9H7N2O2+ — CID 123792805

IUPAC1-oxo-2-phenylpyrazol-1-ium-3-one
SMILESO=C1C=C[N+](=O)N1c1ccccc1
InChIInChI=1S/C9H7N2O2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8/h1-7H/q+1
InChIKeyGCVFZJPDABAEDJ-UHFFFAOYSA-N
MW175.17 g/mol
LogP1.24
Rot. Bonds1

About 1-oxo-2-phenylpyrazol-1-ium-3-one

1-oxo-2-phenylpyrazol-1-ium-3-one (PubChem CID 123792805) has the molecular formula C9H7N2O2+ and a molecular weight of 175.17 g/mol. Its IUPAC name is 1-oxo-2-phenylpyrazol-1-ium-3-one.

Molecular Properties

Compound Name1-oxo-2-phenylpyrazol-1-ium-3-one
PubChem CID123792805
Molecular FormulaC9H7N2O2+
Molecular Weight175.17 g/mol
Exact Mass175.05
IUPAC Name1-oxo-2-phenylpyrazol-1-ium-3-one
SMILESO=C1C=C[N+](=O)N1c1ccccc1
InChIInChI=1S/C9H7N2O2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8/h1-7H/q+1
InChIKeyGCVFZJPDABAEDJ-UHFFFAOYSA-N
XLogP1.24
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.17
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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5-benzyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate
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N-methylmethanamine;molecular hydrogen;1-phenylpyrrole-2,5-dione
CID 145056952
1-phenylindazole-4,7-dione
CID 102097080
1-(3-phenylphenyl)pyrrole-2,5-dione
CID 930984
1,2-diphenylpyrazolidine-3,4,5-trione
CID 162788375
1-oxo-2,3-diphenyltriazolidin-1-ium-4-one
CID 88734678
3,4-diphenyl-1,3,4-oxadiazolidine-2,5-dione
CID 154131571
1,5-diphenyl-1,5-diazocane-2,4,6,8-tetrone
CID 155228922
1,3-diphenylbenzimidazol-2-one
CID 22323486

Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-phenylpyrazol-1-ium-3-one?
The IUPAC name of 1-oxo-2-phenylpyrazol-1-ium-3-one (CID 123792805) is 1-oxo-2-phenylpyrazol-1-ium-3-one.
What is the SMILES notation for 1-oxo-2-phenylpyrazol-1-ium-3-one?
The canonical SMILES for 1-oxo-2-phenylpyrazol-1-ium-3-one is O=C1C=C[N+](=O)N1c1ccccc1.
What is the InChIKey of 1-oxo-2-phenylpyrazol-1-ium-3-one?
The InChIKey is GCVFZJPDABAEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N2O2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8/h1-7H/q+1.
What are the key properties of 1-oxo-2-phenylpyrazol-1-ium-3-one?
1-oxo-2-phenylpyrazol-1-ium-3-one has a molecular weight of 175.17 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-phenylpyrazol-1-ium-3-one is sourced from PubChem (CID 123792805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).