2-(dimethylamino)-1-[3-(pyrazol-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

C16H22F3N7O3 — CID 171693074

IUPAC2-(dimethylamino)-1-[3-(pyrazol-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
SMILESCN(C)CC(=O)N1CCCn2c(nnc2Cn2cccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N7O.C2HF3O2/c1-18(2)11-14(22)19-6-4-8-21-12(9-19)16-17-13(21)10-20-7-3-5-15-20;3-2(4,5)1(6)7/h3,5,7H,4,6,8-11H2,1-2H3;(H,6,7)
InChIKeyCVOVMDYOCOOWNI-UHFFFAOYSA-N
MW417.39 g/mol
LogP0.45
Rot. Bonds4

About 2-(dimethylamino)-1-[3-(pyrazol-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-(dimethylamino)-1-[3-(pyrazol-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 171693074) has the molecular formula C16H22F3N7O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[3-(pyrazol-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-(dimethylamino)-1-[3-(pyrazol-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 CID171693074
Molecular FormulaC16H22F3N7O3
Molecular Weight417.39 g/mol
Exact Mass417.17
IUPAC Name2-(dimethylamino)-1-[3-(pyrazol-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
SMILESCN(C)CC(=O)N1CCCn2c(nnc2Cn2cccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N7O.C2HF3O2/c1-18(2)11-14(22)19-6-4-8-21-12(9-19)16-17-13(21)10-20-7-3-5-15-20;3-2(4,5)1(6)7/h3,5,7H,4,6,8-11H2,1-2H3;(H,6,7)
InChIKeyCVOVMDYOCOOWNI-UHFFFAOYSA-N
XLogP0.45
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(dimethylamino)-1-[3-(pyrazol-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-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
CID 118744470
8-(Oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745491
8-[(1-Methylpyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155832963
N-methyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155846300
N-methyl-N-[[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155853382
2-Cyclopropyl-1-[3-(pyrazol-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 155857446
8-(Cyclopropylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155863110
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
3-Fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
CID 155870664
8-Cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 171672846
2-(Dimethylamino)-1-[3-(pyrazol-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 171687968
2-(Dimethylamino)-1-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone
CID 97519748

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[3-(pyrazol-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-(dimethylamino)-1-[3-(pyrazol-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 171693074) is 2-(dimethylamino)-1-[3-(pyrazol-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-(dimethylamino)-1-[3-(pyrazol-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-(dimethylamino)-1-[3-(pyrazol-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 CN(C)CC(=O)N1CCCn2c(nnc2Cn2cccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)-1-[3-(pyrazol-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 CVOVMDYOCOOWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O.C2HF3O2/c1-18(2)11-14(22)19-6-4-8-21-12(9-19)16-17-13(21)10-20-7-3-5-15-20;3-2(4,5)1(6)7/h3,5,7H,4,6,8-11H2,1-2H3;(H,6,7).
What are the key properties of 2-(dimethylamino)-1-[3-(pyrazol-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-(dimethylamino)-1-[3-(pyrazol-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 417.39 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[3-(pyrazol-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 171693074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).