2,3,5-trimethyl-1-phenylpyrazol-2-ium

C12H15N2+ — CID 750327

IUPAC2,3,5-trimethyl-1-phenylpyrazol-2-ium
SMILESCc1cc(C)[n+](C)n1-c1ccccc1
InChIInChI=1S/C12H15N2/c1-10-9-11(2)14(13(10)3)12-7-5-4-6-8-12/h4-9H,1-3H3/q+1
InChIKeyWOQBDLYBGBKKIL-UHFFFAOYSA-N
MW187.27 g/mol
LogP1.92
Rot. Bonds1

About 2,3,5-trimethyl-1-phenylpyrazol-2-ium

2,3,5-trimethyl-1-phenylpyrazol-2-ium (PubChem CID 750327) has the molecular formula C12H15N2+ and a molecular weight of 187.27 g/mol. Its IUPAC name is 2,3,5-trimethyl-1-phenylpyrazol-2-ium.

Molecular Properties

Compound Name2,3,5-trimethyl-1-phenylpyrazol-2-ium
PubChem CID750327
Molecular FormulaC12H15N2+
Molecular Weight187.27 g/mol
Exact Mass187.12
IUPAC Name2,3,5-trimethyl-1-phenylpyrazol-2-ium
SMILESCc1cc(C)[n+](C)n1-c1ccccc1
InChIInChI=1S/C12H15N2/c1-10-9-11(2)14(13(10)3)12-7-5-4-6-8-12/h4-9H,1-3H3/q+1
InChIKeyWOQBDLYBGBKKIL-UHFFFAOYSA-N
XLogP1.92
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 51.92
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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Related Compounds

3,5-Dimethyl-1-(phenylmethyl)-1H-pyrazol-4-amine
CID 206697
3,5-dimethyl-1-phenyl-1H-pyrazol-4-amine
CID 7037010
4-(3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl)aniline
CID 2740668
1,5-Diphenyl-3-methyl-1H-pyrazole
CID 5191592
1-Phenyl-3-propyl-pyrazole
CID 57320331
(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanamine
CID 818484
4-(1H-Pyrazol-1-yl)aniline
CID 594274
1-Phenylpyrazole
CID 70769
Dimethylphenylpyrazole
CID 70800
3,5-ditert-butyl-1-phenyl-1H-pyrazole
CID 1240104
2-(3,5-dimethyl-1H-pyrazol-1-yl)benzonitrile
CID 2804987
4-[3-Methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]benzenamine
CID 718051

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-1-phenylpyrazol-2-ium?
The IUPAC name of 2,3,5-trimethyl-1-phenylpyrazol-2-ium (CID 750327) is 2,3,5-trimethyl-1-phenylpyrazol-2-ium.
What is the SMILES notation for 2,3,5-trimethyl-1-phenylpyrazol-2-ium?
The canonical SMILES for 2,3,5-trimethyl-1-phenylpyrazol-2-ium is Cc1cc(C)[n+](C)n1-c1ccccc1.
What is the InChIKey of 2,3,5-trimethyl-1-phenylpyrazol-2-ium?
The InChIKey is WOQBDLYBGBKKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2/c1-10-9-11(2)14(13(10)3)12-7-5-4-6-8-12/h4-9H,1-3H3/q+1.
What are the key properties of 2,3,5-trimethyl-1-phenylpyrazol-2-ium?
2,3,5-trimethyl-1-phenylpyrazol-2-ium has a molecular weight of 187.27 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-1-phenylpyrazol-2-ium is sourced from PubChem (CID 750327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).