1-[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)

C21H24F6N4O6 — CID 118745992

IUPAC1-[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC1CN(C(=O)Cc2ccccn2)Cc2cnn(C)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O2.2C2HF3O2/c1-3-23-12-14-11-21(10-13-9-19-20(2)17(13)14)16(22)8-15-6-4-5-7-18-15;2*3-2(4,5)1(6)7/h4-7,9,14H,3,8,10-12H2,1-2H3;2*(H,6,7)
InChIKeyPPJSOWWVZOKGBK-UHFFFAOYSA-N
MW542.43 g/mol
LogP2.79
Rot. Bonds5

About 1-[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)

1-[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745992) has the molecular formula C21H24F6N4O6 and a molecular weight of 542.43 g/mol. Its IUPAC name is 1-[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745992
Molecular FormulaC21H24F6N4O6
Molecular Weight542.43 g/mol
Exact Mass542.16
IUPAC Name1-[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC1CN(C(=O)Cc2ccccn2)Cc2cnn(C)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O2.2C2HF3O2/c1-3-23-12-14-11-21(10-13-9-19-20(2)17(13)14)16(22)8-15-6-4-5-7-18-15;2*3-2(4,5)1(6)7/h4-7,9,14H,3,8,10-12H2,1-2H3;2*(H,6,7)
InChIKeyPPJSOWWVZOKGBK-UHFFFAOYSA-N
XLogP2.79
TPSA134.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

Ethyl 1-(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 24979539
[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-pyridin-3-ylmethanone
CID 118739380
[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(6-methyl-2-pyridinyl)methanone
CID 118739388
1-[7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone
CID 118739496
1-[1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone
CID 118739575
1-[4-(ethoxymethyl)-1-ethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-pyridin-2-ylethanone
CID 118741007
1-[7-(ethoxymethyl)-1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone
CID 118741020
1-[2-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-pyridin-2-ylethanone
CID 118741091
1-[7-(ethoxymethyl)-2-ethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-pyridin-2-ylethanone
CID 118741101
1-[7-(ethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-pyridin-2-ylethanone
CID 118741102
[2-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 118741105
1-[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone
CID 118745993

Frequently Asked Questions

What is the IUPAC name of 1-[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) (CID 118745992) is 1-[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) is CCOCC1CN(C(=O)Cc2ccccn2)Cc2cnn(C)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PPJSOWWVZOKGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.2C2HF3O2/c1-3-23-12-14-11-21(10-13-9-19-20(2)17(13)14)16(22)8-15-6-4-5-7-18-15;2*3-2(4,5)1(6)7/h4-7,9,14H,3,8,10-12H2,1-2H3;2*(H,6,7).
What are the key properties of 1-[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?
1-[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).