3-methyl-2-oxido-1-(2-phenylethyl)pyrazol-2-ium

C12H14N2O — CID 175479258

IUPAC3-methyl-2-oxido-1-(2-phenylethyl)pyrazol-2-ium
SMILESCc1ccn(CCc2ccccc2)[n+]1[O-]
InChIInChI=1S/C12H14N2O/c1-11-7-9-13(14(11)15)10-8-12-5-3-2-4-6-12/h2-7,9H,8,10H2,1H3
InChIKeySOWLEVQMPKZUBU-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.67
Rot. Bonds3

About 3-methyl-2-oxido-1-(2-phenylethyl)pyrazol-2-ium

3-methyl-2-oxido-1-(2-phenylethyl)pyrazol-2-ium (PubChem CID 175479258) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-methyl-2-oxido-1-(2-phenylethyl)pyrazol-2-ium.

Molecular Properties

Compound Name3-methyl-2-oxido-1-(2-phenylethyl)pyrazol-2-ium
PubChem CID175479258
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-methyl-2-oxido-1-(2-phenylethyl)pyrazol-2-ium
SMILESCc1ccn(CCc2ccccc2)[n+]1[O-]
InChIInChI=1S/C12H14N2O/c1-11-7-9-13(14(11)15)10-8-12-5-3-2-4-6-12/h2-7,9H,8,10H2,1H3
InChIKeySOWLEVQMPKZUBU-UHFFFAOYSA-N
XLogP1.67
TPSA31.87 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxido-1-(2-phenylethyl)pyrazol-2-ium?
The IUPAC name of 3-methyl-2-oxido-1-(2-phenylethyl)pyrazol-2-ium (CID 175479258) is 3-methyl-2-oxido-1-(2-phenylethyl)pyrazol-2-ium.
What is the SMILES notation for 3-methyl-2-oxido-1-(2-phenylethyl)pyrazol-2-ium?
The canonical SMILES for 3-methyl-2-oxido-1-(2-phenylethyl)pyrazol-2-ium is Cc1ccn(CCc2ccccc2)[n+]1[O-].
What is the InChIKey of 3-methyl-2-oxido-1-(2-phenylethyl)pyrazol-2-ium?
The InChIKey is SOWLEVQMPKZUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-11-7-9-13(14(11)15)10-8-12-5-3-2-4-6-12/h2-7,9H,8,10H2,1H3.
What are the key properties of 3-methyl-2-oxido-1-(2-phenylethyl)pyrazol-2-ium?
3-methyl-2-oxido-1-(2-phenylethyl)pyrazol-2-ium has a molecular weight of 202.26 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxido-1-(2-phenylethyl)pyrazol-2-ium is sourced from PubChem (CID 175479258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).