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

C18H16F3N3S — CID 3925292

IUPAC3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1ccc(-n2nc(-c3cccs3)c3c2NCCCC3)cc1
InChIInChI=1S/C18H16F3N3S/c19-18(20,21)12-6-8-13(9-7-12)24-17-14(4-1-2-10-22-17)16(23-24)15-5-3-11-25-15/h3,5-9,11,22H,1-2,4,10H2
InChIKeyDIWSGAZBDNNXIK-UHFFFAOYSA-N
MW363.41 g/mol
LogP5.37
Rot. Bonds2

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

3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3925292) has the molecular formula C18H16F3N3S and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3925292
Molecular FormulaC18H16F3N3S
Molecular Weight363.41 g/mol
Exact Mass363.10
IUPAC Name3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1ccc(-n2nc(-c3cccs3)c3c2NCCCC3)cc1
InChIInChI=1S/C18H16F3N3S/c19-18(20,21)12-6-8-13(9-7-12)24-17-14(4-1-2-10-22-17)16(23-24)15-5-3-11-25-15/h3,5-9,11,22H,1-2,4,10H2
InChIKeyDIWSGAZBDNNXIK-UHFFFAOYSA-N
XLogP5.37
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.41
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4031592
3-(2,6-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3970332
3-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3933009
1-(2-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3911366
1-(2,4-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3954664
3-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3887589
1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5253118
1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3467099
1-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4692337
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3895371
3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5028538
3-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4045258

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3925292) is 3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is FC(F)(F)c1ccc(-n2nc(-c3cccs3)c3c2NCCCC3)cc1.
What is the InChIKey of 3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is DIWSGAZBDNNXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3S/c19-18(20,21)12-6-8-13(9-7-12)24-17-14(4-1-2-10-22-17)16(23-24)15-5-3-11-25-15/h3,5-9,11,22H,1-2,4,10H2.
What are the key properties of 3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 363.41 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3925292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).