potassium 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate

C15H12F3KN2O2 — CID 23662847

IUPACpotassium 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate
SMILESO=C([O-])c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.[K+]
InChIInChI=1S/C15H13F3N2O2.K/c16-15(17,18)13-11-3-1-2-4-12(11)20(19-13)10-7-5-9(6-8-10)14(21)22;/h5-8H,1-4H2,(H,21,22);/q;+1/p-1
InChIKeyCWWPIIJZTMDIRE-UHFFFAOYSA-M
MW348.37 g/mol
LogP-0.86
Rot. Bonds2

About potassium 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate

potassium 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate (PubChem CID 23662847) has the molecular formula C15H12F3KN2O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is potassium 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate.

Molecular Properties

Compound Namepotassium 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate
PubChem CID23662847
Molecular FormulaC15H12F3KN2O2
Molecular Weight348.37 g/mol
Exact Mass348.05
IUPAC Namepotassium 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate
SMILESO=C([O-])c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.[K+]
InChIInChI=1S/C15H13F3N2O2.K/c16-15(17,18)13-11-3-1-2-4-12(11)20(19-13)10-7-5-9(6-8-10)14(21)22;/h5-8H,1-4H2,(H,21,22);/q;+1/p-1
InChIKeyCWWPIIJZTMDIRE-UHFFFAOYSA-M
XLogP-0.86
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze potassium 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 693206
4-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)benzoic acid
CID 891860
ethyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CID 2741137
4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]benzamide
CID 2213682
1-{4-[3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1h-indazol-1-yl]phenyl}ethanone
CID 24826947
4-(4,5,6,7-Tetrahydro-3,6,6-trimethyl-4-oxo-1H-indazol-1-yl)benzoic acid
CID 783121
1-(4,4-Difluorocyclohexyl)-3-propylindazole-5-carboxylic acid
CID 168273954
4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid
CID 2780696
benzyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CID 799986
4-(3,5-Dimethyl-pyrazol-1-yl)-benzoic acid isopropyl ester
CID 890111
4-(3,5-dimethyl-1H-pyrazol-1-yl)-2,3,5,6-tetrafluorobenzyl benzoate
CID 1349857
4-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 2456570

Frequently Asked Questions

What is the IUPAC name of potassium 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate?
The IUPAC name of potassium 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate (CID 23662847) is potassium 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate.
What is the SMILES notation for potassium 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate?
The canonical SMILES for potassium 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate is O=C([O-])c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.[K+].
What is the InChIKey of potassium 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate?
The InChIKey is CWWPIIJZTMDIRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13F3N2O2.K/c16-15(17,18)13-11-3-1-2-4-12(11)20(19-13)10-7-5-9(6-8-10)14(21)22;/h5-8H,1-4H2,(H,21,22);/q;+1/p-1.
What are the key properties of potassium 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate?
potassium 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate has a molecular weight of 348.37 g/mol, XLogP of -0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate is sourced from PubChem (CID 23662847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).