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

C20H16Cl2F3N3 — CID 3970332

IUPAC3-(2,6-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1ccc(-n2nc(-c3c(Cl)cccc3Cl)c3c2NCCCC3)cc1
InChIInChI=1S/C20H16Cl2F3N3/c21-15-5-3-6-16(22)17(15)18-14-4-1-2-11-26-19(14)28(27-18)13-9-7-12(8-10-13)20(23,24)25/h3,5-10,26H,1-2,4,11H2
InChIKeyGRLVPGKBDQZBJY-UHFFFAOYSA-N
MW426.27 g/mol
LogP6.61
Rot. Bonds2

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

3-(2,6-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3970332) has the molecular formula C20H16Cl2F3N3 and a molecular weight of 426.27 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3970332
Molecular FormulaC20H16Cl2F3N3
Molecular Weight426.27 g/mol
Exact Mass425.07
IUPAC Name3-(2,6-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1ccc(-n2nc(-c3c(Cl)cccc3Cl)c3c2NCCCC3)cc1
InChIInChI=1S/C20H16Cl2F3N3/c21-15-5-3-6-16(22)17(15)18-14-4-1-2-11-26-19(14)28(27-18)13-9-7-12(8-10-13)20(23,24)25/h3,5-10,26H,1-2,4,11H2
InChIKeyGRLVPGKBDQZBJY-UHFFFAOYSA-N
XLogP6.61
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.27
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2,6-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(2,6-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3970332) is 3-(2,6-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(2,6-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is FC(F)(F)c1ccc(-n2nc(-c3c(Cl)cccc3Cl)c3c2NCCCC3)cc1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is GRLVPGKBDQZBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3/c21-15-5-3-6-16(22)17(15)18-14-4-1-2-11-26-19(14)28(27-18)13-9-7-12(8-10-13)20(23,24)25/h3,5-10,26H,1-2,4,11H2.
What are the key properties of 3-(2,6-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(2,6-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 426.27 g/mol, XLogP of 6.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3970332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).