1-methyl-1-phenylpyrazolidin-1-ium-3-one

C10H13N2O+ — CID 3791439

IUPAC1-methyl-1-phenylpyrazolidin-1-ium-3-one
SMILESC[N+]1(c2ccccc2)CCC(=O)N1
InChIInChI=1S/C10H12N2O/c1-12(8-7-10(13)11-12)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3/p+1
InChIKeyGBNIUGBBABPWSZ-UHFFFAOYSA-O
MW177.23 g/mol
LogP1.06
Rot. Bonds1

About 1-methyl-1-phenylpyrazolidin-1-ium-3-one

1-methyl-1-phenylpyrazolidin-1-ium-3-one (PubChem CID 3791439) has the molecular formula C10H13N2O+ and a molecular weight of 177.23 g/mol. Its IUPAC name is 1-methyl-1-phenylpyrazolidin-1-ium-3-one.

Molecular Properties

Compound Name1-methyl-1-phenylpyrazolidin-1-ium-3-one
PubChem CID3791439
Molecular FormulaC10H13N2O+
Molecular Weight177.23 g/mol
Exact Mass177.10
IUPAC Name1-methyl-1-phenylpyrazolidin-1-ium-3-one
SMILESC[N+]1(c2ccccc2)CCC(=O)N1
InChIInChI=1S/C10H12N2O/c1-12(8-7-10(13)11-12)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3/p+1
InChIKeyGBNIUGBBABPWSZ-UHFFFAOYSA-O
XLogP1.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-phenylpyrazolidin-1-ium-3-one?
The IUPAC name of 1-methyl-1-phenylpyrazolidin-1-ium-3-one (CID 3791439) is 1-methyl-1-phenylpyrazolidin-1-ium-3-one.
What is the SMILES notation for 1-methyl-1-phenylpyrazolidin-1-ium-3-one?
The canonical SMILES for 1-methyl-1-phenylpyrazolidin-1-ium-3-one is C[N+]1(c2ccccc2)CCC(=O)N1.
What is the InChIKey of 1-methyl-1-phenylpyrazolidin-1-ium-3-one?
The InChIKey is GBNIUGBBABPWSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12N2O/c1-12(8-7-10(13)11-12)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3/p+1.
What are the key properties of 1-methyl-1-phenylpyrazolidin-1-ium-3-one?
1-methyl-1-phenylpyrazolidin-1-ium-3-one has a molecular weight of 177.23 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-phenylpyrazolidin-1-ium-3-one is sourced from PubChem (CID 3791439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).