2-ethyl-3,5-dimethyl-1-phenylpyrazol-2-ium

C13H17N2+ — CID 852721

IUPAC2-ethyl-3,5-dimethyl-1-phenylpyrazol-2-ium
SMILESCC[n+]1c(C)cc(C)n1-c1ccccc1
InChIInChI=1S/C13H17N2/c1-4-14-11(2)10-12(3)15(14)13-8-6-5-7-9-13/h5-10H,4H2,1-3H3/q+1
InChIKeyGPPZTDBSAJQTTN-UHFFFAOYSA-N
MW201.29 g/mol
LogP2.40
Rot. Bonds2

About 2-ethyl-3,5-dimethyl-1-phenylpyrazol-2-ium

2-ethyl-3,5-dimethyl-1-phenylpyrazol-2-ium (PubChem CID 852721) has the molecular formula C13H17N2+ and a molecular weight of 201.29 g/mol. Its IUPAC name is 2-ethyl-3,5-dimethyl-1-phenylpyrazol-2-ium.

Molecular Properties

Compound Name2-ethyl-3,5-dimethyl-1-phenylpyrazol-2-ium
PubChem CID852721
Molecular FormulaC13H17N2+
Molecular Weight201.29 g/mol
Exact Mass201.14
IUPAC Name2-ethyl-3,5-dimethyl-1-phenylpyrazol-2-ium
SMILESCC[n+]1c(C)cc(C)n1-c1ccccc1
InChIInChI=1S/C13H17N2/c1-4-14-11(2)10-12(3)15(14)13-8-6-5-7-9-13/h5-10H,4H2,1-3H3/q+1
InChIKeyGPPZTDBSAJQTTN-UHFFFAOYSA-N
XLogP2.40
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 52.40
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 2-ethyl-3,5-dimethyl-1-phenylpyrazol-2-ium?
The IUPAC name of 2-ethyl-3,5-dimethyl-1-phenylpyrazol-2-ium (CID 852721) is 2-ethyl-3,5-dimethyl-1-phenylpyrazol-2-ium.
What is the SMILES notation for 2-ethyl-3,5-dimethyl-1-phenylpyrazol-2-ium?
The canonical SMILES for 2-ethyl-3,5-dimethyl-1-phenylpyrazol-2-ium is CC[n+]1c(C)cc(C)n1-c1ccccc1.
What is the InChIKey of 2-ethyl-3,5-dimethyl-1-phenylpyrazol-2-ium?
The InChIKey is GPPZTDBSAJQTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2/c1-4-14-11(2)10-12(3)15(14)13-8-6-5-7-9-13/h5-10H,4H2,1-3H3/q+1.
What are the key properties of 2-ethyl-3,5-dimethyl-1-phenylpyrazol-2-ium?
2-ethyl-3,5-dimethyl-1-phenylpyrazol-2-ium has a molecular weight of 201.29 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,5-dimethyl-1-phenylpyrazol-2-ium is sourced from PubChem (CID 852721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).