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

C21H22Cl2N4 — CID 3964093

IUPAC3-[1-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(-c2nn(-c3ccc(Cl)c(Cl)c3)c3c2CCCCN3)c1
InChIInChI=1S/C21H22Cl2N4/c1-26(2)15-7-5-6-14(12-15)20-17-8-3-4-11-24-21(17)27(25-20)16-9-10-18(22)19(23)13-16/h5-7,9-10,12-13,24H,3-4,8,11H2,1-2H3
InChIKeyBQMAPUQSMKTRRY-UHFFFAOYSA-N
MW401.34 g/mol
LogP5.66
Rot. Bonds3

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

3-[1-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline (PubChem CID 3964093) has the molecular formula C21H22Cl2N4 and a molecular weight of 401.34 g/mol. Its IUPAC name is 3-[1-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[1-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline
PubChem CID3964093
Molecular FormulaC21H22Cl2N4
Molecular Weight401.34 g/mol
Exact Mass400.12
IUPAC Name3-[1-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(-c2nn(-c3ccc(Cl)c(Cl)c3)c3c2CCCCN3)c1
InChIInChI=1S/C21H22Cl2N4/c1-26(2)15-7-5-6-14(12-15)20-17-8-3-4-11-24-21(17)27(25-20)16-9-10-18(22)19(23)13-16/h5-7,9-10,12-13,24H,3-4,8,11H2,1-2H3
InChIKeyBQMAPUQSMKTRRY-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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline?
The IUPAC name of 3-[1-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline (CID 3964093) is 3-[1-(3,4-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-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 3-[1-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline is CN(C)c1cccc(-c2nn(-c3ccc(Cl)c(Cl)c3)c3c2CCCCN3)c1.
What is the InChIKey of 3-[1-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline?
The InChIKey is BQMAPUQSMKTRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4/c1-26(2)15-7-5-6-14(12-15)20-17-8-3-4-11-24-21(17)27(25-20)16-9-10-18(22)19(23)13-16/h5-7,9-10,12-13,24H,3-4,8,11H2,1-2H3.
What are the key properties of 3-[1-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline?
3-[1-(3,4-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-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 3964093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).