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

C20H17ClF3N3 — CID 3255376

IUPAC1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1ccc(-c2nn(-c3ccc(Cl)cc3)c3c2CCCCN3)cc1
InChIInChI=1S/C20H17ClF3N3/c21-15-8-10-16(11-9-15)27-19-17(3-1-2-12-25-19)18(26-27)13-4-6-14(7-5-13)20(22,23)24/h4-11,25H,1-3,12H2
InChIKeyGMTVYXWPHLQGEU-UHFFFAOYSA-N
MW391.82 g/mol
LogP5.96
Rot. Bonds2

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

1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3255376) has the molecular formula C20H17ClF3N3 and a molecular weight of 391.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3255376
Molecular FormulaC20H17ClF3N3
Molecular Weight391.82 g/mol
Exact Mass391.11
IUPAC Name1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1ccc(-c2nn(-c3ccc(Cl)cc3)c3c2CCCCN3)cc1
InChIInChI=1S/C20H17ClF3N3/c21-15-8-10-16(11-9-15)27-19-17(3-1-2-12-25-19)18(26-27)13-4-6-14(7-5-13)20(22,23)24/h4-11,25H,1-3,12H2
InChIKeyGMTVYXWPHLQGEU-UHFFFAOYSA-N
XLogP5.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.82
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-chlorophenyl)-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-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3255376) is 1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is FC(F)(F)c1ccc(-c2nn(-c3ccc(Cl)cc3)c3c2CCCCN3)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is GMTVYXWPHLQGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3/c21-15-8-10-16(11-9-15)27-19-17(3-1-2-12-25-19)18(26-27)13-4-6-14(7-5-13)20(22,23)24/h4-11,25H,1-3,12H2.
What are the key properties of 1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 391.82 g/mol, XLogP of 5.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3255376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).