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

C20H24F6N4O5 — CID 118746820

IUPAC4-(ethoxymethyl)-2-methyl-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC1CN(Cc2cccnc2)Cc2nn(C)cc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O.2C2HF3O2/c1-3-21-12-14-9-20(8-13-5-4-6-17-7-13)11-16-15(14)10-19(2)18-16;2*3-2(4,5)1(6)7/h4-7,10,14H,3,8-9,11-12H2,1-2H3;2*(H,6,7)
InChIKeyPYMLPIYTFGAEJS-UHFFFAOYSA-N
MW514.42 g/mol
LogP3.22
Rot. Bonds5

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

4-(ethoxymethyl)-2-methyl-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746820) has the molecular formula C20H24F6N4O5 and a molecular weight of 514.42 g/mol. Its IUPAC name is 4-(ethoxymethyl)-2-methyl-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(ethoxymethyl)-2-methyl-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746820
Molecular FormulaC20H24F6N4O5
Molecular Weight514.42 g/mol
Exact Mass514.17
IUPAC Name4-(ethoxymethyl)-2-methyl-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC1CN(Cc2cccnc2)Cc2nn(C)cc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O.2C2HF3O2/c1-3-21-12-14-9-20(8-13-5-4-6-17-7-13)11-16-15(14)10-19(2)18-16;2*3-2(4,5)1(6)7/h4-7,10,14H,3,8-9,11-12H2,1-2H3;2*(H,6,7)
InChIKeyPYMLPIYTFGAEJS-UHFFFAOYSA-N
XLogP3.22
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(cyclopropylmethoxymethyl)-1-methyl-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine
CID 118739518
7-(cyclopropylmethoxymethyl)-1-methyl-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine
CID 118739628
1-[4-(ethoxymethyl)-1-ethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-pyridin-2-ylethanone
CID 118741007
4-(methoxymethyl)-2-methyl-6-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine
CID 118741136
4-(methoxymethyl)-2-methyl-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine
CID 118741139
7-(cyclopropylmethoxymethyl)-2-methyl-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 118741161
2-ethyl-7-(methoxymethyl)-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 118741207
[4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 118744159
[4-(ethoxymethyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 118744169
7-(cyclopropylmethoxymethyl)-1-ethyl-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine
CID 118745708
2-(cyclopropylmethyl)-4-(ethoxymethyl)-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine
CID 118746225
2-(cyclopropylmethyl)-4-(methoxymethyl)-6-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine
CID 118746696

Frequently Asked Questions

What is the IUPAC name of 4-(ethoxymethyl)-2-methyl-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(ethoxymethyl)-2-methyl-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 118746820) is 4-(ethoxymethyl)-2-methyl-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(ethoxymethyl)-2-methyl-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(ethoxymethyl)-2-methyl-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) is CCOCC1CN(Cc2cccnc2)Cc2nn(C)cc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(ethoxymethyl)-2-methyl-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PYMLPIYTFGAEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.2C2HF3O2/c1-3-21-12-14-9-20(8-13-5-4-6-17-7-13)11-16-15(14)10-19(2)18-16;2*3-2(4,5)1(6)7/h4-7,10,14H,3,8-9,11-12H2,1-2H3;2*(H,6,7).
What are the key properties of 4-(ethoxymethyl)-2-methyl-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
4-(ethoxymethyl)-2-methyl-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 514.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxymethyl)-2-methyl-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).