3-(4-fluorophenyl)-4-methoxy-1,2-dimethyl-5-phenylpyrazol-1-ium

C18H18FN2O+ — CID 21398125

IUPAC3-(4-fluorophenyl)-4-methoxy-1,2-dimethyl-5-phenylpyrazol-1-ium
SMILESCOc1c(-c2ccc(F)cc2)n(C)[n+](C)c1-c1ccccc1
InChIInChI=1S/C18H18FN2O/c1-20-16(13-7-5-4-6-8-13)18(22-3)17(21(20)2)14-9-11-15(19)12-10-14/h4-12H,1-3H3/q+1
InChIKeyGRWPJOHZMYYKNZ-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.33
Rot. Bonds3

About 3-(4-fluorophenyl)-4-methoxy-1,2-dimethyl-5-phenylpyrazol-1-ium

3-(4-fluorophenyl)-4-methoxy-1,2-dimethyl-5-phenylpyrazol-1-ium (PubChem CID 21398125) has the molecular formula C18H18FN2O+ and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-methoxy-1,2-dimethyl-5-phenylpyrazol-1-ium.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-methoxy-1,2-dimethyl-5-phenylpyrazol-1-ium
PubChem CID21398125
Molecular FormulaC18H18FN2O+
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-(4-fluorophenyl)-4-methoxy-1,2-dimethyl-5-phenylpyrazol-1-ium
SMILESCOc1c(-c2ccc(F)cc2)n(C)[n+](C)c1-c1ccccc1
InChIInChI=1S/C18H18FN2O/c1-20-16(13-7-5-4-6-8-13)18(22-3)17(21(20)2)14-9-11-15(19)12-10-14/h4-12H,1-3H3/q+1
InChIKeyGRWPJOHZMYYKNZ-UHFFFAOYSA-N
XLogP3.33
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.33
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 3-(4-fluorophenyl)-4-methoxy-1,2-dimethyl-5-phenylpyrazol-1-ium?
The IUPAC name of 3-(4-fluorophenyl)-4-methoxy-1,2-dimethyl-5-phenylpyrazol-1-ium (CID 21398125) is 3-(4-fluorophenyl)-4-methoxy-1,2-dimethyl-5-phenylpyrazol-1-ium.
What is the SMILES notation for 3-(4-fluorophenyl)-4-methoxy-1,2-dimethyl-5-phenylpyrazol-1-ium?
The canonical SMILES for 3-(4-fluorophenyl)-4-methoxy-1,2-dimethyl-5-phenylpyrazol-1-ium is COc1c(-c2ccc(F)cc2)n(C)[n+](C)c1-c1ccccc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-methoxy-1,2-dimethyl-5-phenylpyrazol-1-ium?
The InChIKey is GRWPJOHZMYYKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN2O/c1-20-16(13-7-5-4-6-8-13)18(22-3)17(21(20)2)14-9-11-15(19)12-10-14/h4-12H,1-3H3/q+1.
What are the key properties of 3-(4-fluorophenyl)-4-methoxy-1,2-dimethyl-5-phenylpyrazol-1-ium?
3-(4-fluorophenyl)-4-methoxy-1,2-dimethyl-5-phenylpyrazol-1-ium has a molecular weight of 297.35 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-methoxy-1,2-dimethyl-5-phenylpyrazol-1-ium is sourced from PubChem (CID 21398125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).