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

C18H19ClF3N3O — CID 3922403

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESFC(F)(F)c1ccc(Cl)c(-n2nc(C3CCCO3)c3c2NCCCC3)c1
InChIInChI=1S/C18H19ClF3N3O/c19-13-7-6-11(18(20,21)22)10-14(13)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
InChIKeyPUORGQVYGQOODS-UHFFFAOYSA-N
MW385.82 g/mol
LogP5.14
Rot. Bonds2

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

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3922403) has the molecular formula C18H19ClF3N3O and a molecular weight of 385.82 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3922403
Molecular FormulaC18H19ClF3N3O
Molecular Weight385.82 g/mol
Exact Mass385.12
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESFC(F)(F)c1ccc(Cl)c(-n2nc(C3CCCO3)c3c2NCCCC3)c1
InChIInChI=1S/C18H19ClF3N3O/c19-13-7-6-11(18(20,21)22)10-14(13)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
InChIKeyPUORGQVYGQOODS-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-[2-chloro-5-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3922403) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is FC(F)(F)c1ccc(Cl)c(-n2nc(C3CCCO3)c3c2NCCCC3)c1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is PUORGQVYGQOODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3O/c19-13-7-6-11(18(20,21)22)10-14(13)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-[2-chloro-5-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-[2-chloro-5-(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-[2-chloro-5-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3922403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).