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

C18H19ClF3N3O — CID 4017150

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESFC(F)(F)c1cc(Cl)ccc1-n1nc(C2CCCO2)c2c1NCCCC2
InChIInChI=1S/C18H19ClF3N3O/c19-11-6-7-14(13(10-11)18(20,21)22)25-17-12(4-1-2-8-23-17)16(24-25)15-5-3-9-26-15/h6-7,10,15,23H,1-5,8-9H2
InChIKeyDCLADUNYHNYOOR-UHFFFAOYSA-N
MW385.82 g/mol
LogP5.14
Rot. Bonds2

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

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4017150) has the molecular formula C18H19ClF3N3O and a molecular weight of 385.82 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID4017150
Molecular FormulaC18H19ClF3N3O
Molecular Weight385.82 g/mol
Exact Mass385.12
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESFC(F)(F)c1cc(Cl)ccc1-n1nc(C2CCCO2)c2c1NCCCC2
InChIInChI=1S/C18H19ClF3N3O/c19-11-6-7-14(13(10-11)18(20,21)22)25-17-12(4-1-2-8-23-17)16(24-25)15-5-3-9-26-15/h6-7,10,15,23H,1-5,8-9H2
InChIKeyDCLADUNYHNYOOR-UHFFFAOYSA-N
XLogP5.14
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.82
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4017150) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is FC(F)(F)c1cc(Cl)ccc1-n1nc(C2CCCO2)c2c1NCCCC2.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is DCLADUNYHNYOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3O/c19-11-6-7-14(13(10-11)18(20,21)22)25-17-12(4-1-2-8-23-17)16(24-25)15-5-3-9-26-15/h6-7,10,15,23H,1-5,8-9H2.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 385.82 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4017150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).