4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

C17H22F3N3O3S — CID 118745178

IUPAC4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(Cc2cccs2)Cc2nn(C)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3OS.C2HF3O2/c1-3-19-11-12-7-18(8-13-5-4-6-20-13)10-15-14(12)9-17(2)16-15;3-2(4,5)1(6)7/h4-6,9,12H,3,7-8,10-11H2,1-2H3;(H,6,7)
InChIKeyHXOBZBMAHCNFDK-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.25
Rot. Bonds5

About 4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 118745178) has the molecular formula C17H22F3N3O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is 4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID118745178
Molecular FormulaC17H22F3N3O3S
Molecular Weight405.44 g/mol
Exact Mass405.13
IUPAC Name4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(Cc2cccs2)Cc2nn(C)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3OS.C2HF3O2/c1-3-19-11-12-7-18(8-13-5-4-6-20-13)10-15-14(12)9-17(2)16-15;3-2(4,5)1(6)7/h4-6,9,12H,3,7-8,10-11H2,1-2H3;(H,6,7)
InChIKeyHXOBZBMAHCNFDK-UHFFFAOYSA-N
XLogP3.25
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (CID 118745178) is 4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is CCOCC1CN(Cc2cccs2)Cc2nn(C)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is HXOBZBMAHCNFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS.C2HF3O2/c1-3-19-11-12-7-18(8-13-5-4-6-20-13)10-15-14(12)9-17(2)16-15;3-2(4,5)1(6)7/h4-6,9,12H,3,7-8,10-11H2,1-2H3;(H,6,7).
What are the key properties of 4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 405.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).