2-[3-(1H-indazol-4-yl)-4-(1-methylpyrazol-1-ium-1-yl)phenoxy]-N,N-dimethylethanamine

C21H24N5O+ — CID 68640887

IUPAC2-[3-(1H-indazol-4-yl)-4-(1-methylpyrazol-1-ium-1-yl)phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc([N+]2(C)C=CC=N2)c(-c2cccc3[nH]ncc23)c1
InChIInChI=1S/C21H24N5O/c1-25(2)11-13-27-16-8-9-21(26(3)12-5-10-23-26)18(14-16)17-6-4-7-20-19(17)15-22-24-20/h4-10,12,14-15H,11,13H2,1-3H3,(H,22,24)/q+1
InChIKeyACCARXZHKAOICV-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.62
Rot. Bonds6

About 2-[3-(1H-indazol-4-yl)-4-(1-methylpyrazol-1-ium-1-yl)phenoxy]-N,N-dimethylethanamine

2-[3-(1H-indazol-4-yl)-4-(1-methylpyrazol-1-ium-1-yl)phenoxy]-N,N-dimethylethanamine (PubChem CID 68640887) has the molecular formula C21H24N5O+ and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-[3-(1H-indazol-4-yl)-4-(1-methylpyrazol-1-ium-1-yl)phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-(1H-indazol-4-yl)-4-(1-methylpyrazol-1-ium-1-yl)phenoxy]-N,N-dimethylethanamine
PubChem CID68640887
Molecular FormulaC21H24N5O+
Molecular Weight362.46 g/mol
Exact Mass362.20
IUPAC Name2-[3-(1H-indazol-4-yl)-4-(1-methylpyrazol-1-ium-1-yl)phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc([N+]2(C)C=CC=N2)c(-c2cccc3[nH]ncc23)c1
InChIInChI=1S/C21H24N5O/c1-25(2)11-13-27-16-8-9-21(26(3)12-5-10-23-26)18(14-16)17-6-4-7-20-19(17)15-22-24-20/h4-10,12,14-15H,11,13H2,1-3H3,(H,22,24)/q+1
InChIKeyACCARXZHKAOICV-UHFFFAOYSA-N
XLogP3.62
TPSA53.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[3-(1H-indazol-4-yl)-4-(1-methylpyrazol-1-ium-1-yl)phenoxy]-N,N-dimethylethanamine 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-[3-(1H-indazol-4-yl)-4-(1-methylpyrazol-1-ium-1-yl)phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-(1H-indazol-4-yl)-4-(1-methylpyrazol-1-ium-1-yl)phenoxy]-N,N-dimethylethanamine (CID 68640887) is 2-[3-(1H-indazol-4-yl)-4-(1-methylpyrazol-1-ium-1-yl)phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-(1H-indazol-4-yl)-4-(1-methylpyrazol-1-ium-1-yl)phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-(1H-indazol-4-yl)-4-(1-methylpyrazol-1-ium-1-yl)phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1ccc([N+]2(C)C=CC=N2)c(-c2cccc3[nH]ncc23)c1.
What is the InChIKey of 2-[3-(1H-indazol-4-yl)-4-(1-methylpyrazol-1-ium-1-yl)phenoxy]-N,N-dimethylethanamine?
The InChIKey is ACCARXZHKAOICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N5O/c1-25(2)11-13-27-16-8-9-21(26(3)12-5-10-23-26)18(14-16)17-6-4-7-20-19(17)15-22-24-20/h4-10,12,14-15H,11,13H2,1-3H3,(H,22,24)/q+1.
What are the key properties of 2-[3-(1H-indazol-4-yl)-4-(1-methylpyrazol-1-ium-1-yl)phenoxy]-N,N-dimethylethanamine?
2-[3-(1H-indazol-4-yl)-4-(1-methylpyrazol-1-ium-1-yl)phenoxy]-N,N-dimethylethanamine has a molecular weight of 362.46 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-indazol-4-yl)-4-(1-methylpyrazol-1-ium-1-yl)phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 68640887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).