3-[3-(4-methoxybenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium chloride

C19H19ClF3N3O3 — CID 24982189

IUPAC3-[3-(4-methoxybenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium chloride
SMILESCOc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCC[NH3+])cc1.[Cl-]
InChIInChI=1S/C19H18F3N3O3.ClH/c1-28-14-6-3-12(4-7-14)18(26)17-15-8-5-13(19(20,21)22)11-16(15)25(27)24(17)10-2-9-23;/h3-8,11H,2,9-10,23H2,1H3;1H
InChIKeyKTZWHDJBOZWEPB-UHFFFAOYSA-N
MW429.83 g/mol
LogP-0.83
Rot. Bonds6

About 3-[3-(4-methoxybenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium chloride

3-[3-(4-methoxybenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium chloride (PubChem CID 24982189) has the molecular formula C19H19ClF3N3O3 and a molecular weight of 429.83 g/mol. Its IUPAC name is 3-[3-(4-methoxybenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium chloride.

Molecular Properties

Compound Name3-[3-(4-methoxybenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium chloride
PubChem CID24982189
Molecular FormulaC19H19ClF3N3O3
Molecular Weight429.83 g/mol
Exact Mass429.11
IUPAC Name3-[3-(4-methoxybenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium chloride
SMILESCOc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCC[NH3+])cc1.[Cl-]
InChIInChI=1S/C19H18F3N3O3.ClH/c1-28-14-6-3-12(4-7-14)18(26)17-15-8-5-13(19(20,21)22)11-16(15)25(27)24(17)10-2-9-23;/h3-8,11H,2,9-10,23H2,1H3;1H
InChIKeyKTZWHDJBOZWEPB-UHFFFAOYSA-N
XLogP-0.83
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.83
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxybenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium chloride?
The IUPAC name of 3-[3-(4-methoxybenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium chloride (CID 24982189) is 3-[3-(4-methoxybenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium chloride.
What is the SMILES notation for 3-[3-(4-methoxybenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium chloride?
The canonical SMILES for 3-[3-(4-methoxybenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium chloride is COc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCC[NH3+])cc1.[Cl-].
What is the InChIKey of 3-[3-(4-methoxybenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium chloride?
The InChIKey is KTZWHDJBOZWEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3.ClH/c1-28-14-6-3-12(4-7-14)18(26)17-15-8-5-13(19(20,21)22)11-16(15)25(27)24(17)10-2-9-23;/h3-8,11H,2,9-10,23H2,1H3;1H.
What are the key properties of 3-[3-(4-methoxybenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium chloride?
3-[3-(4-methoxybenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium chloride has a molecular weight of 429.83 g/mol, XLogP of -0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxybenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium chloride is sourced from PubChem (CID 24982189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).