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

C21H20F3N3 — CID 4692337

IUPAC1-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1cccc(-n2nc(-c3ccc(C(F)(F)F)cc3)c3c2NCCCC3)c1
InChIInChI=1S/C21H20F3N3/c1-14-5-4-6-17(13-14)27-20-18(7-2-3-12-25-20)19(26-27)15-8-10-16(11-9-15)21(22,23)24/h4-6,8-11,13,25H,2-3,7,12H2,1H3
InChIKeyZUYXARZJIFZEER-UHFFFAOYSA-N
MW371.41 g/mol
LogP5.61
Rot. Bonds2

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

1-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4692337) has the molecular formula C21H20F3N3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4692337
Molecular FormulaC21H20F3N3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name1-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1cccc(-n2nc(-c3ccc(C(F)(F)F)cc3)c3c2NCCCC3)c1
InChIInChI=1S/C21H20F3N3/c1-14-5-4-6-17(13-14)27-20-18(7-2-3-12-25-20)19(26-27)15-8-10-16(11-9-15)21(22,23)24/h4-6,8-11,13,25H,2-3,7,12H2,1H3
InChIKeyZUYXARZJIFZEER-UHFFFAOYSA-N
XLogP5.61
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.41
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-methylphenyl)-3-[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 1-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4692337) is 1-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1cccc(-n2nc(-c3ccc(C(F)(F)F)cc3)c3c2NCCCC3)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is ZUYXARZJIFZEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3/c1-14-5-4-6-17(13-14)27-20-18(7-2-3-12-25-20)19(26-27)15-8-10-16(11-9-15)21(22,23)24/h4-6,8-11,13,25H,2-3,7,12H2,1H3.
What are the key properties of 1-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 371.41 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4692337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).