2-methyl-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

C14H17F3N6O2 — CID 91922397

IUPAC2-methyl-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
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C14H17F3N6O2/c1-9-7-10(14(15,16)17)18-23(9)8-12(24)21-4-3-11-19-20(2)13(25)22(11)6-5-21/h7H,3-6,8H2,1-2H3
InChIKeyZFDBIYWNDCULFP-UHFFFAOYSA-N
MW358.32 g/mol
LogP0.19
Rot. Bonds2

About 2-methyl-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

2-methyl-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 (PubChem CID 91922397) has the molecular formula C14H17F3N6O2 and a molecular weight of 358.32 g/mol. Its IUPAC name is 2-methyl-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.

Molecular Properties

Compound Name2-methyl-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
PubChem CID91922397
Molecular FormulaC14H17F3N6O2
Molecular Weight358.32 g/mol
Exact Mass358.14
IUPAC Name2-methyl-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
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C14H17F3N6O2/c1-9-7-10(14(15,16)17)18-23(9)8-12(24)21-4-3-11-19-20(2)13(25)22(11)6-5-21/h7H,3-6,8H2,1-2H3
InChIKeyZFDBIYWNDCULFP-UHFFFAOYSA-N
XLogP0.19
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
5-butyl-2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-2-oxoethyl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 70771752
7-{[(1,3-Dimethyl-1H-pyrazol-5-YL)methyl](methyl)amino}-2-methyl-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-one
CID 91910910
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
1-(Azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 813446
4-[1-[2-(3,5-Dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-2,5-dimethyl-1,2,4-triazol-3-one
CID 124049332

Frequently Asked Questions

What is the IUPAC name of 2-methyl-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?
The IUPAC name of 2-methyl-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 91922397) is 2-methyl-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.
What is the SMILES notation for 2-methyl-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?
The canonical SMILES for 2-methyl-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 is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCc2nn(C)c(=O)n2CC1.
What is the InChIKey of 2-methyl-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?
The InChIKey is ZFDBIYWNDCULFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6O2/c1-9-7-10(14(15,16)17)18-23(9)8-12(24)21-4-3-11-19-20(2)13(25)22(11)6-5-21/h7H,3-6,8H2,1-2H3.
What are the key properties of 2-methyl-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?
2-methyl-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 has a molecular weight of 358.32 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-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 is sourced from PubChem (CID 91922397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).