4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium

C18H19N2O+ — CID 12922308

IUPAC4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium
SMILESCOc1c(-c2ccccc2)n(C)[n+](C)c1-c1ccccc1
InChIInChI=1S/C18H19N2O/c1-19-16(14-10-6-4-7-11-14)18(21-3)17(20(19)2)15-12-8-5-9-13-15/h4-13H,1-3H3/q+1
InChIKeySLTUANNLZIBPBC-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.19
Rot. Bonds3

About 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium

4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium (PubChem CID 12922308) has the molecular formula C18H19N2O+ and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium.

Molecular Properties

Compound Name4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium
PubChem CID12922308
Molecular FormulaC18H19N2O+
Molecular Weight279.36 g/mol
Exact Mass279.15
IUPAC Name4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium
SMILESCOc1c(-c2ccccc2)n(C)[n+](C)c1-c1ccccc1
InChIInChI=1S/C18H19N2O/c1-19-16(14-10-6-4-7-11-14)18(21-3)17(20(19)2)15-12-8-5-9-13-15/h4-13H,1-3H3/q+1
InChIKeySLTUANNLZIBPBC-UHFFFAOYSA-N
XLogP3.19
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
The IUPAC name of 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium (CID 12922308) is 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium.
What is the SMILES notation for 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
The canonical SMILES for 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium is COc1c(-c2ccccc2)n(C)[n+](C)c1-c1ccccc1.
What is the InChIKey of 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
The InChIKey is SLTUANNLZIBPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N2O/c1-19-16(14-10-6-4-7-11-14)18(21-3)17(20(19)2)15-12-8-5-9-13-15/h4-13H,1-3H3/q+1.
What are the key properties of 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium has a molecular weight of 279.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium is sourced from PubChem (CID 12922308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).