1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid

C12H14F3N3O4 — CID 66874426

IUPAC1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1CCN(C(=O)O)C2
InChIInChI=1S/C12H14F3N3O4/c1-2-22-9(19)6-18-8-3-4-17(11(20)21)5-7(8)10(16-18)12(13,14)15/h2-6H2,1H3,(H,20,21)
InChIKeyXAHGZHRSIQPNIM-UHFFFAOYSA-N
MW321.26 g/mol
LogP1.50
Rot. Bonds3

About 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid

1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 66874426) has the molecular formula C12H14F3N3O4 and a molecular weight of 321.26 g/mol. Its IUPAC name is 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
PubChem CID66874426
Molecular FormulaC12H14F3N3O4
Molecular Weight321.26 g/mol
Exact Mass321.09
IUPAC Name1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1CCN(C(=O)O)C2
InChIInChI=1S/C12H14F3N3O4/c1-2-22-9(19)6-18-8-3-4-17(11(20)21)5-7(8)10(16-18)12(13,14)15/h2-6H2,1H3,(H,20,21)
InChIKeyXAHGZHRSIQPNIM-UHFFFAOYSA-N
XLogP1.50
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid
CID 788039
methyl [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetate
CID 788041
methylethyl 2-[3-(trifluoromethyl)-1H-4,5,6,7-tetrahydroindazolyl]acetate
CID 788044
1-morpholin-4-yl-2-[3-(trifluoromethyl)(1H-4,5,6,7-tetrahydroindazolyl)]ethan-1-one
CID 807830
2-(3-(difluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetic acid
CID 165740424
1-[3-[(dimethylamino)methyl]-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid
CID 118742510
ethyl [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetate
CID 17060238
1-Carboxymethyl-3-trifluoromethyl-1,4,5,7-tetrahydro-pyrazolo[3,4-C]pyridine-6-carboxylic acid tert-butyl ester
CID 66873955
1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylic acid
CID 66874456
tert-Butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 66874650
tert-Butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 66874752
[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl]acetic acid
CID 66875006

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The IUPAC name of 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 66874426) is 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is CCOC(=O)Cn1nc(C(F)(F)F)c2c1CCN(C(=O)O)C2.
What is the InChIKey of 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The InChIKey is XAHGZHRSIQPNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O4/c1-2-22-9(19)6-18-8-3-4-17(11(20)21)5-7(8)10(16-18)12(13,14)15/h2-6H2,1H3,(H,20,21).
What are the key properties of 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 321.26 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 66874426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).