2-methyl-4-[(2-methylpyrazol-3-yl)methylsulfonyl]-7-(trifluoromethyl)-1,4-oxazepane

C12H18F3N3O3S — CID 166395437

IUPAC2-methyl-4-[(2-methylpyrazol-3-yl)methylsulfonyl]-7-(trifluoromethyl)-1,4-oxazepane
SMILESCC1CN(S(=O)(=O)Cc2ccnn2C)CCC(C(F)(F)F)O1
InChIInChI=1S/C12H18F3N3O3S/c1-9-7-18(6-4-11(21-9)12(13,14)15)22(19,20)8-10-3-5-16-17(10)2/h3,5,9,11H,4,6-8H2,1-2H3
InChIKeyZFPRDEDTFHNZON-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.29
Rot. Bonds3

About 2-methyl-4-[(2-methylpyrazol-3-yl)methylsulfonyl]-7-(trifluoromethyl)-1,4-oxazepane

2-methyl-4-[(2-methylpyrazol-3-yl)methylsulfonyl]-7-(trifluoromethyl)-1,4-oxazepane (PubChem CID 166395437) has the molecular formula C12H18F3N3O3S and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-methyl-4-[(2-methylpyrazol-3-yl)methylsulfonyl]-7-(trifluoromethyl)-1,4-oxazepane.

Molecular Properties

Compound Name2-methyl-4-[(2-methylpyrazol-3-yl)methylsulfonyl]-7-(trifluoromethyl)-1,4-oxazepane
PubChem CID166395437
Molecular FormulaC12H18F3N3O3S
Molecular Weight341.36 g/mol
Exact Mass341.10
IUPAC Name2-methyl-4-[(2-methylpyrazol-3-yl)methylsulfonyl]-7-(trifluoromethyl)-1,4-oxazepane
SMILESCC1CN(S(=O)(=O)Cc2ccnn2C)CCC(C(F)(F)F)O1
InChIInChI=1S/C12H18F3N3O3S/c1-9-7-18(6-4-11(21-9)12(13,14)15)22(19,20)8-10-3-5-16-17(10)2/h3,5,9,11H,4,6-8H2,1-2H3
InChIKeyZFPRDEDTFHNZON-UHFFFAOYSA-N
XLogP1.29
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methyl-4-[(2-methylpyrazol-3-yl)methylsulfonyl]-7-(trifluoromethyl)-1,4-oxazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-Ethoxyazetidin-1-yl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole
CID 138015249
Methyl [1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonate
CID 175029819
2-[2-[3-(Trifluoromethyl)pyrazol-1-yl]ethoxy]ethanethiol
CID 80030825
N,N-dimethyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propane-1-sulfonamide
CID 132357095
4-[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-2-propan-2-yl-1,4-oxazepane
CID 132971940
2-Methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-1,4-oxazepane
CID 137920532
4-(1,5-Dimethylpyrazol-4-yl)sulfonyl-6,6-difluoro-1,4-oxazepane
CID 154738189
N-(2,2-difluoroethyl)-N-propan-2-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonamide
CID 154788948
5-[(3-Methoxy-2-methylpropyl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole
CID 167754897
1-Cyclobutyl-3-[2-(2,2-difluoroethoxy)ethylsulfonylmethyl]pyrazole
CID 167799258
5-[2-[(2-Methylpropan-2-yl)oxy]ethylsulfinylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole
CID 167930552
N-[(2-methylpyrazol-3-yl)methyl]-2-propan-2-yloxyethanesulfonamide
CID 71979593

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-methylpyrazol-3-yl)methylsulfonyl]-7-(trifluoromethyl)-1,4-oxazepane?
The IUPAC name of 2-methyl-4-[(2-methylpyrazol-3-yl)methylsulfonyl]-7-(trifluoromethyl)-1,4-oxazepane (CID 166395437) is 2-methyl-4-[(2-methylpyrazol-3-yl)methylsulfonyl]-7-(trifluoromethyl)-1,4-oxazepane.
What is the SMILES notation for 2-methyl-4-[(2-methylpyrazol-3-yl)methylsulfonyl]-7-(trifluoromethyl)-1,4-oxazepane?
The canonical SMILES for 2-methyl-4-[(2-methylpyrazol-3-yl)methylsulfonyl]-7-(trifluoromethyl)-1,4-oxazepane is CC1CN(S(=O)(=O)Cc2ccnn2C)CCC(C(F)(F)F)O1.
What is the InChIKey of 2-methyl-4-[(2-methylpyrazol-3-yl)methylsulfonyl]-7-(trifluoromethyl)-1,4-oxazepane?
The InChIKey is ZFPRDEDTFHNZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3S/c1-9-7-18(6-4-11(21-9)12(13,14)15)22(19,20)8-10-3-5-16-17(10)2/h3,5,9,11H,4,6-8H2,1-2H3.
What are the key properties of 2-methyl-4-[(2-methylpyrazol-3-yl)methylsulfonyl]-7-(trifluoromethyl)-1,4-oxazepane?
2-methyl-4-[(2-methylpyrazol-3-yl)methylsulfonyl]-7-(trifluoromethyl)-1,4-oxazepane has a molecular weight of 341.36 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-methylpyrazol-3-yl)methylsulfonyl]-7-(trifluoromethyl)-1,4-oxazepane is sourced from PubChem (CID 166395437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).