N,N-dimethyl-3-[1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]aniline

C22H23F3N4 — CID 4676140

IUPACN,N-dimethyl-3-[1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]aniline
SMILESCN(C)c1cccc(-c2nn(-c3ccccc3C(F)(F)F)c3c2CCCCN3)c1
InChIInChI=1S/C22H23F3N4/c1-28(2)16-9-7-8-15(14-16)20-17-10-5-6-13-26-21(17)29(27-20)19-12-4-3-11-18(19)22(23,24)25/h3-4,7-9,11-12,14,26H,5-6,10,13H2,1-2H3
InChIKeyOHWBKQILOUXYSV-UHFFFAOYSA-N
MW400.45 g/mol
LogP5.37
Rot. Bonds3

About N,N-dimethyl-3-[1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]aniline

N,N-dimethyl-3-[1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]aniline (PubChem CID 4676140) has the molecular formula C22H23F3N4 and a molecular weight of 400.45 g/mol. Its IUPAC name is N,N-dimethyl-3-[1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-3-[1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]aniline
PubChem CID4676140
Molecular FormulaC22H23F3N4
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC NameN,N-dimethyl-3-[1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]aniline
SMILESCN(C)c1cccc(-c2nn(-c3ccccc3C(F)(F)F)c3c2CCCCN3)c1
InChIInChI=1S/C22H23F3N4/c1-28(2)16-9-7-8-15(14-16)20-17-10-5-6-13-26-21(17)29(27-20)19-12-4-3-11-18(19)22(23,24)25/h3-4,7-9,11-12,14,26H,5-6,10,13H2,1-2H3
InChIKeyOHWBKQILOUXYSV-UHFFFAOYSA-N
XLogP5.37
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N,N-dimethyl-3-[1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]aniline 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 N,N-dimethyl-3-[1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]aniline?
The IUPAC name of N,N-dimethyl-3-[1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]aniline (CID 4676140) is N,N-dimethyl-3-[1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]aniline.
What is the SMILES notation for N,N-dimethyl-3-[1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]aniline?
The canonical SMILES for N,N-dimethyl-3-[1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]aniline is CN(C)c1cccc(-c2nn(-c3ccccc3C(F)(F)F)c3c2CCCCN3)c1.
What is the InChIKey of N,N-dimethyl-3-[1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]aniline?
The InChIKey is OHWBKQILOUXYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4/c1-28(2)16-9-7-8-15(14-16)20-17-10-5-6-13-26-21(17)29(27-20)19-12-4-3-11-18(19)22(23,24)25/h3-4,7-9,11-12,14,26H,5-6,10,13H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]aniline?
N,N-dimethyl-3-[1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]aniline has a molecular weight of 400.45 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]aniline is sourced from PubChem (CID 4676140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).