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

C18H16F3N3S — CID 3922533

IUPAC3-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1cccc(-n2nc(-c3ccsc3)c3c2NCCCC3)c1
InChIInChI=1S/C18H16F3N3S/c19-18(20,21)13-4-3-5-14(10-13)24-17-15(6-1-2-8-22-17)16(23-24)12-7-9-25-11-12/h3-5,7,9-11,22H,1-2,6,8H2
InChIKeyNXBXBALZKQSSLE-UHFFFAOYSA-N
MW363.41 g/mol
LogP5.37
Rot. Bonds2

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

3-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3922533) has the molecular formula C18H16F3N3S and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3922533
Molecular FormulaC18H16F3N3S
Molecular Weight363.41 g/mol
Exact Mass363.10
IUPAC Name3-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1cccc(-n2nc(-c3ccsc3)c3c2NCCCC3)c1
InChIInChI=1S/C18H16F3N3S/c19-18(20,21)13-4-3-5-14(10-13)24-17-15(6-1-2-8-22-17)16(23-24)12-7-9-25-11-12/h3-5,7,9-11,22H,1-2,6,8H2
InChIKeyNXBXBALZKQSSLE-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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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3922533) is 3-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is FC(F)(F)c1cccc(-n2nc(-c3ccsc3)c3c2NCCCC3)c1.
What is the InChIKey of 3-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is NXBXBALZKQSSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3S/c19-18(20,21)13-4-3-5-14(10-13)24-17-15(6-1-2-8-22-17)16(23-24)12-7-9-25-11-12/h3-5,7,9-11,22H,1-2,6,8H2.
What are the key properties of 3-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-thiophen-3-yl-1-[3-(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-3-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3922533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).