1-[7-(methoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid

C19H22F3N3O5 — CID 118744328

IUPAC1-[7-(methoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(C(=O)COc2ccccc2)Cc2cn(C)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O3.C2HF3O2/c1-19-8-13-9-20(10-14(11-22-2)17(13)18-19)16(21)12-23-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-8,14H,9-12H2,1-2H3;(H,6,7)
InChIKeyNDNVGYSSFJAIMN-UHFFFAOYSA-N
MW429.40 g/mol
LogP2.20
Rot. Bonds5

About 1-[7-(methoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid

1-[7-(methoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid (PubChem CID 118744328) has the molecular formula C19H22F3N3O5 and a molecular weight of 429.40 g/mol. Its IUPAC name is 1-[7-(methoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[7-(methoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid
PubChem CID118744328
Molecular FormulaC19H22F3N3O5
Molecular Weight429.40 g/mol
Exact Mass429.15
IUPAC Name1-[7-(methoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(C(=O)COc2ccccc2)Cc2cn(C)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O3.C2HF3O2/c1-19-8-13-9-20(10-14(11-22-2)17(13)18-19)16(21)12-23-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-8,14H,9-12H2,1-2H3;(H,6,7)
InChIKeyNDNVGYSSFJAIMN-UHFFFAOYSA-N
XLogP2.20
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[7-(methoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-methoxy-1-[7-(methoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 155875901
[2-methyl-7-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 171685855
1-[(7R)-2-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenoxypropan-1-one
CID 97468203
1-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid
CID 155830450
5-[2-(4-fluorophenoxy)acetyl]-N-[(2-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-7-carboxamide
CID 110248175
1-[7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-(4-methylphenoxy)ethanone
CID 131659956
(7S)-5-benzylsulfonyl-7-(methoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 97390586
(2-ethyl-5-methylpyrazol-3-yl)-[(7R)-7-(methoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 97368174
1-[7-(ethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(5-fluoro-2-pyridinyl)ethanone
CID 131682911
1-[(7R)-7-(ethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-thiophen-2-ylethanone
CID 97423285
2-[[2-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155828623
(7S)-7-(methoxymethyl)-2-methyl-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 97382471

Frequently Asked Questions

What is the IUPAC name of 1-[7-(methoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[7-(methoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid (CID 118744328) is 1-[7-(methoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[7-(methoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[7-(methoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid is COCC1CN(C(=O)COc2ccccc2)Cc2cn(C)nc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[7-(methoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NDNVGYSSFJAIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3.C2HF3O2/c1-19-8-13-9-20(10-14(11-22-2)17(13)18-19)16(21)12-23-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-8,14H,9-12H2,1-2H3;(H,6,7).
What are the key properties of 1-[7-(methoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid?
1-[7-(methoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid has a molecular weight of 429.40 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(methoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).