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

C18H20F3N3O — CID 4560080

IUPAC3-(oxolan-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESFC(F)(F)c1cccc(-n2nc(C3CCCO3)c3c2NCCCC3)c1
InChIInChI=1S/C18H20F3N3O/c19-18(20,21)12-5-3-6-13(11-12)24-17-14(7-1-2-9-22-17)16(23-24)15-8-4-10-25-15/h3,5-6,11,15,22H,1-2,4,7-10H2
InChIKeyBJEBXSKRXTZYCV-UHFFFAOYSA-N
MW351.37 g/mol
LogP4.49
Rot. Bonds2

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

3-(oxolan-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4560080) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is 3-(oxolan-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-(oxolan-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID4560080
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name3-(oxolan-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESFC(F)(F)c1cccc(-n2nc(C3CCCO3)c3c2NCCCC3)c1
InChIInChI=1S/C18H20F3N3O/c19-18(20,21)12-5-3-6-13(11-12)24-17-14(7-1-2-9-22-17)16(23-24)15-8-4-10-25-15/h3,5-6,11,15,22H,1-2,4,7-10H2
InChIKeyBJEBXSKRXTZYCV-UHFFFAOYSA-N
XLogP4.49
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3358302
3-[(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3539645
3-benzyl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4015983
1-(2,5-dimethylphenyl)-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3419938
3-(2,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4544090
3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3316229
3-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4020676
1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3467099
3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4983934
1-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4692337
1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5253118
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4040442

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 3-(oxolan-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4560080) is 3-(oxolan-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-(oxolan-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 3-(oxolan-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is FC(F)(F)c1cccc(-n2nc(C3CCCO3)c3c2NCCCC3)c1.
What is the InChIKey of 3-(oxolan-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is BJEBXSKRXTZYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O/c19-18(20,21)12-5-3-6-13(11-12)24-17-14(7-1-2-9-22-17)16(23-24)15-8-4-10-25-15/h3,5-6,11,15,22H,1-2,4,7-10H2.
What are the key properties of 3-(oxolan-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
3-(oxolan-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 351.37 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-yl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4560080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).