3-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline

C21H22Cl2N4 — CID 4012686

IUPAC3-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(-c2nn(-c3ccc(Cl)cc3Cl)c3c2CCCCN3)c1
InChIInChI=1S/C21H22Cl2N4/c1-26(2)16-7-5-6-14(12-16)20-17-8-3-4-11-24-21(17)27(25-20)19-10-9-15(22)13-18(19)23/h5-7,9-10,12-13,24H,3-4,8,11H2,1-2H3
InChIKeyNKZDBDBPGMLGAQ-UHFFFAOYSA-N
MW401.34 g/mol
LogP5.66
Rot. Bonds3

About 3-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline

3-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline (PubChem CID 4012686) has the molecular formula C21H22Cl2N4 and a molecular weight of 401.34 g/mol. Its IUPAC name is 3-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline
PubChem CID4012686
Molecular FormulaC21H22Cl2N4
Molecular Weight401.34 g/mol
Exact Mass400.12
IUPAC Name3-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(-c2nn(-c3ccc(Cl)cc3Cl)c3c2CCCCN3)c1
InChIInChI=1S/C21H22Cl2N4/c1-26(2)16-7-5-6-14(12-16)20-17-8-3-4-11-24-21(17)27(25-20)19-10-9-15(22)13-18(19)23/h5-7,9-10,12-13,24H,3-4,8,11H2,1-2H3
InChIKeyNKZDBDBPGMLGAQ-UHFFFAOYSA-N
XLogP5.66
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.34
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline
CID 3964093
1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4024636
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-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4031121
3-[3-(dimethylamino)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide
CID 3954230
1-(2,4-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3954664
3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4671899
1-(2,3-dichlorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3465961
1-(4-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3897753
3-(3-chlorophenyl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5024679
3-[1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline
CID 3915467
1-(3-chloro-2-methylphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5126547

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline?
The IUPAC name of 3-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline (CID 4012686) is 3-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 3-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline is CN(C)c1cccc(-c2nn(-c3ccc(Cl)cc3Cl)c3c2CCCCN3)c1.
What is the InChIKey of 3-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline?
The InChIKey is NKZDBDBPGMLGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4/c1-26(2)16-7-5-6-14(12-16)20-17-8-3-4-11-24-21(17)27(25-20)19-10-9-15(22)13-18(19)23/h5-7,9-10,12-13,24H,3-4,8,11H2,1-2H3.
What are the key properties of 3-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline?
3-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline has a molecular weight of 401.34 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 4012686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).