2-[1-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid

C13H15F3N2O4 — CID 82591353

IUPAC2-[1-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
SMILESCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2CC(=O)O
InChIInChI=1S/C13H15F3N2O4/c1-22-10(21)6-18-8-4-2-3-7(5-9(19)20)11(8)12(17-18)13(14,15)16/h7H,2-6H2,1H3,(H,19,20)
InChIKeyIMKIPPKYAJLMRY-UHFFFAOYSA-N
MW320.27 g/mol
LogP1.97
Rot. Bonds4

About 2-[1-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid

2-[1-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid (PubChem CID 82591353) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is 2-[1-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
PubChem CID82591353
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Name2-[1-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
SMILESCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2CC(=O)O
InChIInChI=1S/C13H15F3N2O4/c1-22-10(21)6-18-8-4-2-3-7(5-9(19)20)11(8)12(17-18)13(14,15)16/h7H,2-6H2,1H3,(H,19,20)
InChIKeyIMKIPPKYAJLMRY-UHFFFAOYSA-N
XLogP1.97
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid with MolForge

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Related Compounds

5-[3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]pentanoic acid
CID 66874623
Methyl 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]pentanoate
CID 66874892
2-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)butanoic acid
CID 71186980
2-[1-Propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591272
2-[1-(2-Amino-2-oxoethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591312
2-[1-(Carboxymethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591327
2-[1-[2-(Dimethylamino)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591342
3-[4-(Carboxymethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
CID 82591364
2-[1-Cyclohexyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591389
2-[1-Tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591506
2-[1-(3-Amino-3-oxopropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591668
2-[1-[3-(Dimethylamino)propyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 133650101

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid (CID 82591353) is 2-[1-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid is COC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2CC(=O)O.
What is the InChIKey of 2-[1-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The InChIKey is IMKIPPKYAJLMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c1-22-10(21)6-18-8-4-2-3-7(5-9(19)20)11(8)12(17-18)13(14,15)16/h7H,2-6H2,1H3,(H,19,20).
What are the key properties of 2-[1-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
2-[1-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid has a molecular weight of 320.27 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid is sourced from PubChem (CID 82591353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).