2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide

C14H17F3N6O2 — CID 91922655

IUPAC2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)NC1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C14H17F3N6O2/c1-8-6-10(14(15,16)17)21-23(8)7-12(24)18-9-2-3-11-19-20-13(25)22(11)5-4-9/h6,9H,2-5,7H2,1H3,(H,18,24)(H,20,25)
InChIKeyQBTKUIZAXLFLKA-UHFFFAOYSA-N
MW358.32 g/mol
LogP0.62
Rot. Bonds3

About 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide

2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide (PubChem CID 91922655) has the molecular formula C14H17F3N6O2 and a molecular weight of 358.32 g/mol. Its IUPAC name is 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide.

Molecular Properties

Compound Name2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide
PubChem CID91922655
Molecular FormulaC14H17F3N6O2
Molecular Weight358.32 g/mol
Exact Mass358.14
IUPAC Name2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)NC1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C14H17F3N6O2/c1-8-6-10(14(15,16)17)21-23(8)7-12(24)18-9-2-3-11-19-20-13(25)22(11)5-4-9/h6,9H,2-5,7H2,1H3,(H,18,24)(H,20,25)
InChIKeyQBTKUIZAXLFLKA-UHFFFAOYSA-N
XLogP0.62
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide?
The IUPAC name of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide (CID 91922655) is 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide.
What is the SMILES notation for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide?
The canonical SMILES for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide is Cc1cc(C(F)(F)F)nn1CC(=O)NC1CCc2n[nH]c(=O)n2CC1.
What is the InChIKey of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide?
The InChIKey is QBTKUIZAXLFLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6O2/c1-8-6-10(14(15,16)17)21-23(8)7-12(24)18-9-2-3-11-19-20-13(25)22(11)5-4-9/h6,9H,2-5,7H2,1H3,(H,18,24)(H,20,25).
What are the key properties of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide?
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide has a molecular weight of 358.32 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide is sourced from PubChem (CID 91922655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).