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

C27H24F3N3 — CID 4259239

IUPAC3-benzhydryl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1ccccc1-n1nc(C(c2ccccc2)c2ccccc2)c2c1NCCCC2
InChIInChI=1S/C27H24F3N3/c28-27(29,30)22-16-7-8-17-23(22)33-26-21(15-9-10-18-31-26)25(32-33)24(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-8,11-14,16-17,24,31H,9-10,15,18H2
InChIKeyQDAACGJFNPCKLN-UHFFFAOYSA-N
MW447.50 g/mol
LogP6.82
Rot. Bonds4

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

3-benzhydryl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4259239) has the molecular formula C27H24F3N3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 3-benzhydryl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-benzhydryl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4259239
Molecular FormulaC27H24F3N3
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name3-benzhydryl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1ccccc1-n1nc(C(c2ccccc2)c2ccccc2)c2c1NCCCC2
InChIInChI=1S/C27H24F3N3/c28-27(29,30)22-16-7-8-17-23(22)33-26-21(15-9-10-18-31-26)25(32-33)24(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-8,11-14,16-17,24,31H,9-10,15,18H2
InChIKeyQDAACGJFNPCKLN-UHFFFAOYSA-N
XLogP6.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-benzhydryl-1-[2-(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

Related Compounds

3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5000247
3-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3525417
3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3650016
3-(2,6-dimethoxyphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4222308
3-(2-ethoxyethyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4027367
3-benzhydryl-1-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3322892
1-(2-bromophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4019850
1-(2-propan-2-ylphenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4040750
N,N-dimethyl-3-[1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]aniline
CID 4676140
1,3-bis[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3895890
3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3358435
3-benzhydryl-1-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4520851

Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-benzhydryl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4259239) is 3-benzhydryl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-benzhydryl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-benzhydryl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is FC(F)(F)c1ccccc1-n1nc(C(c2ccccc2)c2ccccc2)c2c1NCCCC2.
What is the InChIKey of 3-benzhydryl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is QDAACGJFNPCKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3/c28-27(29,30)22-16-7-8-17-23(22)33-26-21(15-9-10-18-31-26)25(32-33)24(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-8,11-14,16-17,24,31H,9-10,15,18H2.
What are the key properties of 3-benzhydryl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-benzhydryl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 447.50 g/mol, XLogP of 6.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4259239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).