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

C18H16F3N3O2 — CID 4280231

IUPAC3-(furan-2-yl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)Oc1ccc(-n2nc(-c3ccco3)c3c2NCCCC3)cc1
InChIInChI=1S/C18H16F3N3O2/c19-18(20,21)26-13-8-6-12(7-9-13)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
InChIKeyQPTQARVETNJSGF-UHFFFAOYSA-N
MW363.34 g/mol
LogP4.78
Rot. Bonds3

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

3-(furan-2-yl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4280231) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is 3-(furan-2-yl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(furan-2-yl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4280231
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Name3-(furan-2-yl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)Oc1ccc(-n2nc(-c3ccco3)c3c2NCCCC3)cc1
InChIInChI=1S/C18H16F3N3O2/c19-18(20,21)26-13-8-6-12(7-9-13)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
InChIKeyQPTQARVETNJSGF-UHFFFAOYSA-N
XLogP4.78
TPSA52.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(furan-2-yl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4280231) is 3-(furan-2-yl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(furan-2-yl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(furan-2-yl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is FC(F)(F)Oc1ccc(-n2nc(-c3ccco3)c3c2NCCCC3)cc1.
What is the InChIKey of 3-(furan-2-yl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is QPTQARVETNJSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c19-18(20,21)26-13-8-6-12(7-9-13)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-(furan-2-yl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(furan-2-yl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 363.34 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4280231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).