2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid

C19H26F3N7O3 — CID 171694177

IUPAC2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCn1ccc(CC(=O)N2CCCn3c(CN4CCCC4)nnc3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N7O.C2HF3O2/c1-21-10-5-14(20-21)11-17(25)23-8-4-9-24-15(18-19-16(24)13-23)12-22-6-2-3-7-22;3-2(4,5)1(6)7/h5,10H,2-4,6-9,11-13H2,1H3;(H,6,7)
InChIKeyUZVKICNEOUJKCY-UHFFFAOYSA-N
MW457.46 g/mol
LogP1.22
Rot. Bonds4

About 2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid

2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 171694177) has the molecular formula C19H26F3N7O3 and a molecular weight of 457.46 g/mol. Its IUPAC name is 2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID171694177
Molecular FormulaC19H26F3N7O3
Molecular Weight457.46 g/mol
Exact Mass457.20
IUPAC Name2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCn1ccc(CC(=O)N2CCCn3c(CN4CCCC4)nnc3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N7O.C2HF3O2/c1-21-10-5-14(20-21)11-17(25)23-8-4-9-24-15(18-19-16(24)13-23)12-22-6-2-3-7-22;3-2(4,5)1(6)7/h5,10H,2-4,6-9,11-13H2,1H3;(H,6,7)
InChIKeyUZVKICNEOUJKCY-UHFFFAOYSA-N
XLogP1.22
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[[(2S,4S)-4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-(1-methylpyrazol-3-yl)acetamide
CID 128974039
1-[3-(1-Methylimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
CID 138020192
N-cyclopentyl-12-[2-(1-methylpyrazol-3-yl)acetyl]-3,4,6,9,12-pentazatricyclo[7.4.0.02,6]trideca-2,4-diene-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155865151
Cyclopent-3-en-1-yl-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155869522
2-(1-Methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155869838
1-[[4-[2-(1-methylpyrazol-3-yl)ethyl]-5-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
CID 166320347
1-[2-(5-Ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 72122325
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 72122409
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 95780464
1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 95780465
1-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 95780530
1-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 95780531

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid (CID 171694177) is 2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid is Cn1ccc(CC(=O)N2CCCn3c(CN4CCCC4)nnc3C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is UZVKICNEOUJKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O.C2HF3O2/c1-21-10-5-14(20-21)11-17(25)23-8-4-9-24-15(18-19-16(24)13-23)12-22-6-2-3-7-22;3-2(4,5)1(6)7/h5,10H,2-4,6-9,11-13H2,1H3;(H,6,7).
What are the key properties of 2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 457.46 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).