2,5,7-trimethyl-3aH-indazol-2-ium

C10H13N2+ — CID 177040725

IUPAC2,5,7-trimethyl-3aH-indazol-2-ium
SMILESCC1=CC2C=[N+](C)N=C2C(C)=C1
InChIInChI=1S/C10H13N2/c1-7-4-8(2)10-9(5-7)6-12(3)11-10/h4-6,9H,1-3H3/q+1
InChIKeyXFSWSEJRPHUKTB-UHFFFAOYSA-N
MW161.23 g/mol
LogP1.59
Rot. Bonds

About 2,5,7-trimethyl-3aH-indazol-2-ium

2,5,7-trimethyl-3aH-indazol-2-ium (PubChem CID 177040725) has the molecular formula C10H13N2+ and a molecular weight of 161.23 g/mol. Its IUPAC name is 2,5,7-trimethyl-3aH-indazol-2-ium.

Molecular Properties

Compound Name2,5,7-trimethyl-3aH-indazol-2-ium
PubChem CID177040725
Molecular FormulaC10H13N2+
Molecular Weight161.23 g/mol
Exact Mass161.11
IUPAC Name2,5,7-trimethyl-3aH-indazol-2-ium
SMILESCC1=CC2C=[N+](C)N=C2C(C)=C1
InChIInChI=1S/C10H13N2/c1-7-4-8(2)10-9(5-7)6-12(3)11-10/h4-6,9H,1-3H3/q+1
InChIKeyXFSWSEJRPHUKTB-UHFFFAOYSA-N
XLogP1.59
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,5,7-trimethyl-3aH-indazol-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5,7-trimethyl-3aH-indazol-2-ium?
The IUPAC name of 2,5,7-trimethyl-3aH-indazol-2-ium (CID 177040725) is 2,5,7-trimethyl-3aH-indazol-2-ium.
What is the SMILES notation for 2,5,7-trimethyl-3aH-indazol-2-ium?
The canonical SMILES for 2,5,7-trimethyl-3aH-indazol-2-ium is CC1=CC2C=[N+](C)N=C2C(C)=C1.
What is the InChIKey of 2,5,7-trimethyl-3aH-indazol-2-ium?
The InChIKey is XFSWSEJRPHUKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N2/c1-7-4-8(2)10-9(5-7)6-12(3)11-10/h4-6,9H,1-3H3/q+1.
What are the key properties of 2,5,7-trimethyl-3aH-indazol-2-ium?
2,5,7-trimethyl-3aH-indazol-2-ium has a molecular weight of 161.23 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7-trimethyl-3aH-indazol-2-ium is sourced from PubChem (CID 177040725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).