1-[(4-methoxyphenyl)methyl]-2-oxidopyrazol-2-ium

C11H12N2O2 — CID 11435649

IUPAC1-[(4-methoxyphenyl)methyl]-2-oxidopyrazol-2-ium
SMILESCOc1ccc(Cn2ccc[n+]2[O-])cc1
InChIInChI=1S/C11H12N2O2/c1-15-11-5-3-10(4-6-11)9-12-7-2-8-13(12)14/h2-8H,9H2,1H3
InChIKeyNMGFCJQGZQGFIO-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.18
Rot. Bonds3

About 1-[(4-methoxyphenyl)methyl]-2-oxidopyrazol-2-ium

1-[(4-methoxyphenyl)methyl]-2-oxidopyrazol-2-ium (PubChem CID 11435649) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-oxidopyrazol-2-ium.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-oxidopyrazol-2-ium
PubChem CID11435649
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-oxidopyrazol-2-ium
SMILESCOc1ccc(Cn2ccc[n+]2[O-])cc1
InChIInChI=1S/C11H12N2O2/c1-15-11-5-3-10(4-6-11)9-12-7-2-8-13(12)14/h2-8H,9H2,1H3
InChIKeyNMGFCJQGZQGFIO-UHFFFAOYSA-N
XLogP1.18
TPSA41.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[(4-methoxyphenyl)methyl]-2-oxidopyrazol-2-ium?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-oxidopyrazol-2-ium (CID 11435649) is 1-[(4-methoxyphenyl)methyl]-2-oxidopyrazol-2-ium.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-oxidopyrazol-2-ium?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-oxidopyrazol-2-ium is COc1ccc(Cn2ccc[n+]2[O-])cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-oxidopyrazol-2-ium?
The InChIKey is NMGFCJQGZQGFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-15-11-5-3-10(4-6-11)9-12-7-2-8-13(12)14/h2-8H,9H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-oxidopyrazol-2-ium?
1-[(4-methoxyphenyl)methyl]-2-oxidopyrazol-2-ium has a molecular weight of 204.23 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-oxidopyrazol-2-ium is sourced from PubChem (CID 11435649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).