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

C17H20F3N3O — CID 3301033

IUPAC3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCC(C)c1nn(-c2ccc(OC(F)(F)F)cc2)c2c1CCCCN2
InChIInChI=1S/C17H20F3N3O/c1-11(2)15-14-5-3-4-10-21-16(14)23(22-15)12-6-8-13(9-7-12)24-17(18,19)20/h6-9,11,21H,3-5,10H2,1-2H3
InChIKeyCIWGMFMDZNOZAN-UHFFFAOYSA-N
MW339.36 g/mol
LogP4.64
Rot. Bonds3

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

3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3301033) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is 3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3301033
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC Name3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCC(C)c1nn(-c2ccc(OC(F)(F)F)cc2)c2c1CCCCN2
InChIInChI=1S/C17H20F3N3O/c1-11(2)15-14-5-3-4-10-21-16(14)23(22-15)12-6-8-13(9-7-12)24-17(18,19)20/h6-9,11,21H,3-5,10H2,1-2H3
InChIKeyCIWGMFMDZNOZAN-UHFFFAOYSA-N
XLogP4.64
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl)benzoic acid
CID 5137661
3-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4045258
3-(2-methylsulfanylethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4024510
3-(furan-2-yl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4280231
3-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5027690
1-(4-methylphenyl)-3-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3931728
3-(4-iodophenyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4563012
1-(4-chloro-2-methylphenyl)-3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3884202
3-(1-adamantyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5037742
3-(thiophen-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5127285
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5140117
3-(2-iodophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3925288

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3301033) is 3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is CC(C)c1nn(-c2ccc(OC(F)(F)F)cc2)c2c1CCCCN2.
What is the InChIKey of 3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is CIWGMFMDZNOZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O/c1-11(2)15-14-5-3-4-10-21-16(14)23(22-15)12-6-8-13(9-7-12)24-17(18,19)20/h6-9,11,21H,3-5,10H2,1-2H3.
What are the key properties of 3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 339.36 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3301033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).