1,4,4-trimethyl-3,5-diphenylpyrazol-1-ium

C18H19N2+ — CID 5186346

IUPAC1,4,4-trimethyl-3,5-diphenylpyrazol-1-ium
SMILESC[N+]1=C(c2ccccc2)C(C)(C)C(c2ccccc2)=N1
InChIInChI=1S/C18H19N2/c1-18(2)16(14-10-6-4-7-11-14)19-20(3)17(18)15-12-8-5-9-13-15/h4-13H,1-3H3/q+1
InChIKeyLQKIWGFXNBCRAV-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.56
Rot. Bonds2

About 1,4,4-trimethyl-3,5-diphenylpyrazol-1-ium

1,4,4-trimethyl-3,5-diphenylpyrazol-1-ium (PubChem CID 5186346) has the molecular formula C18H19N2+ and a molecular weight of 263.36 g/mol. Its IUPAC name is 1,4,4-trimethyl-3,5-diphenylpyrazol-1-ium.

Molecular Properties

Compound Name1,4,4-trimethyl-3,5-diphenylpyrazol-1-ium
PubChem CID5186346
Molecular FormulaC18H19N2+
Molecular Weight263.36 g/mol
Exact Mass263.15
IUPAC Name1,4,4-trimethyl-3,5-diphenylpyrazol-1-ium
SMILESC[N+]1=C(c2ccccc2)C(C)(C)C(c2ccccc2)=N1
InChIInChI=1S/C18H19N2/c1-18(2)16(14-10-6-4-7-11-14)19-20(3)17(18)15-12-8-5-9-13-15/h4-13H,1-3H3/q+1
InChIKeyLQKIWGFXNBCRAV-UHFFFAOYSA-N
XLogP3.56
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,4,4-trimethyl-3,5-diphenylpyrazol-1-ium?
The IUPAC name of 1,4,4-trimethyl-3,5-diphenylpyrazol-1-ium (CID 5186346) is 1,4,4-trimethyl-3,5-diphenylpyrazol-1-ium.
What is the SMILES notation for 1,4,4-trimethyl-3,5-diphenylpyrazol-1-ium?
The canonical SMILES for 1,4,4-trimethyl-3,5-diphenylpyrazol-1-ium is C[N+]1=C(c2ccccc2)C(C)(C)C(c2ccccc2)=N1.
What is the InChIKey of 1,4,4-trimethyl-3,5-diphenylpyrazol-1-ium?
The InChIKey is LQKIWGFXNBCRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N2/c1-18(2)16(14-10-6-4-7-11-14)19-20(3)17(18)15-12-8-5-9-13-15/h4-13H,1-3H3/q+1.
What are the key properties of 1,4,4-trimethyl-3,5-diphenylpyrazol-1-ium?
1,4,4-trimethyl-3,5-diphenylpyrazol-1-ium has a molecular weight of 263.36 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-trimethyl-3,5-diphenylpyrazol-1-ium is sourced from PubChem (CID 5186346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).