3-(2-methylsulfanylethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

C17H20F3N3OS — CID 4024510

IUPAC3-(2-methylsulfanylethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCSCCc1nn(-c2ccc(OC(F)(F)F)cc2)c2c1CCCCN2
InChIInChI=1S/C17H20F3N3OS/c1-25-11-9-15-14-4-2-3-10-21-16(14)23(22-15)12-5-7-13(8-6-12)24-17(18,19)20/h5-8,21H,2-4,9-11H2,1H3
InChIKeyJKOBVBKNXZISII-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.42
Rot. Bonds5

About 3-(2-methylsulfanylethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

3-(2-methylsulfanylethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4024510) has the molecular formula C17H20F3N3OS and a molecular weight of 371.43 g/mol. Its IUPAC name is 3-(2-methylsulfanylethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-(2-methylsulfanylethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID4024510
Molecular FormulaC17H20F3N3OS
Molecular Weight371.43 g/mol
Exact Mass371.13
IUPAC Name3-(2-methylsulfanylethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCSCCc1nn(-c2ccc(OC(F)(F)F)cc2)c2c1CCCCN2
InChIInChI=1S/C17H20F3N3OS/c1-25-11-9-15-14-4-2-3-10-21-16(14)23(22-15)12-5-7-13(8-6-12)24-17(18,19)20/h5-8,21H,2-4,9-11H2,1H3
InChIKeyJKOBVBKNXZISII-UHFFFAOYSA-N
XLogP4.42
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3301033
3-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4045258
3-(furan-2-yl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4280231
3-(thiophen-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5127285
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3683424
3-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5027690
4-[3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzonitrile
CID 4274654
3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5028538
3-ethyl-1-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4209928
1-(4-fluorophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4286535
3-ethyl-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4268812
3-(4-iodophenyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4563012

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 3-(2-methylsulfanylethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4024510) is 3-(2-methylsulfanylethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-(2-methylsulfanylethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 3-(2-methylsulfanylethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is CSCCc1nn(-c2ccc(OC(F)(F)F)cc2)c2c1CCCCN2.
What is the InChIKey of 3-(2-methylsulfanylethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is JKOBVBKNXZISII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3OS/c1-25-11-9-15-14-4-2-3-10-21-16(14)23(22-15)12-5-7-13(8-6-12)24-17(18,19)20/h5-8,21H,2-4,9-11H2,1H3.
What are the key properties of 3-(2-methylsulfanylethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
3-(2-methylsulfanylethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 371.43 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4024510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).