7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C13H15F3N6O2 — CID 91922361

IUPAC7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C13H15F3N6O2/c1-8-6-9(13(14,15)16)19-22(8)7-11(23)20-3-2-10-17-18-12(24)21(10)5-4-20/h6H,2-5,7H2,1H3,(H,18,24)
InChIKeyFUOSHRUJOVLCQW-UHFFFAOYSA-N
MW344.30 g/mol
LogP0.18
Rot. Bonds2

About 7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922361) has the molecular formula C13H15F3N6O2 and a molecular weight of 344.30 g/mol. Its IUPAC name is 7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922361
Molecular FormulaC13H15F3N6O2
Molecular Weight344.30 g/mol
Exact Mass344.12
IUPAC Name7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C13H15F3N6O2/c1-8-6-9(13(14,15)16)19-22(8)7-11(23)20-3-2-10-17-18-12(24)21(10)5-4-20/h6H,2-5,7H2,1H3,(H,18,24)
InChIKeyFUOSHRUJOVLCQW-UHFFFAOYSA-N
XLogP0.18
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one with MolForge

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Related Compounds

2-(Cyclopropylmethyl)-7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922449
2-[5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]-N~1~-(3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-A]azepin-7-YL)acetamide
CID 91922655
2-[7-amino-3-oxo-6,7,8,9-tetrahydro-3H-[1,2,4]triazolo[4,3-a]azepin-2(5H)-yl]-N-methyl-N-[(3-methyl-1-propyl-1H-pyrazol-5-yl)methyl]acetamide
CID 91910897
7-[2-(3,5-Dimethyl-1H-pyrazol-1-YL)acetyl]-2-methyl-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91922398
7-[(2,5-dimethylpyrazol-3-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922534
N-[2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylacetamide
CID 91922728
7-[(1,3-Dimethyl-1H-pyrazol-5-YL)methyl]-2-methyl-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 110197895
N~2~-(aminocarbonyl)-N~1~-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}glycinamide
CID 91793010
2-Methyl-7-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]acetyl}-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91922397
2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500722
2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111500723
2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111500731

Frequently Asked Questions

What is the IUPAC name of 7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922361) is 7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCc2n[nH]c(=O)n2CC1.
What is the InChIKey of 7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is FUOSHRUJOVLCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O2/c1-8-6-9(13(14,15)16)19-22(8)7-11(23)20-3-2-10-17-18-12(24)21(10)5-4-20/h6H,2-5,7H2,1H3,(H,18,24).
What are the key properties of 7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 344.30 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).