3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C19H17BrClN3 — CID 4671899

IUPAC3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESClc1ccccc1-n1nc(-c2cccc(Br)c2)c2c1NCCCC2
InChIInChI=1S/C19H17BrClN3/c20-14-7-5-6-13(12-14)18-15-8-3-4-11-22-19(15)24(23-18)17-10-2-1-9-16(17)21/h1-2,5-7,9-10,12,22H,3-4,8,11H2
InChIKeyHSPWJIATZJBWRM-UHFFFAOYSA-N
MW402.72 g/mol
LogP5.70
Rot. Bonds2

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

3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4671899) has the molecular formula C19H17BrClN3 and a molecular weight of 402.72 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4671899
Molecular FormulaC19H17BrClN3
Molecular Weight402.72 g/mol
Exact Mass401.03
IUPAC Name3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESClc1ccccc1-n1nc(-c2cccc(Br)c2)c2c1NCCCC2
InChIInChI=1S/C19H17BrClN3/c20-14-7-5-6-13(12-14)18-15-8-3-4-11-22-19(15)24(23-18)17-10-2-1-9-16(17)21/h1-2,5-7,9-10,12,22H,3-4,8,11H2
InChIKeyHSPWJIATZJBWRM-UHFFFAOYSA-N
XLogP5.70
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.72
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4255056
1-(2-chlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3903489
1-(2,3-dichlorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3465961
1-(2-bromophenyl)-3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4040441
1-(3-chloro-2-methylphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5126547
3-(3-bromophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4613171
1-(2-bromophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3903551
1-(3-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3916662
1-(3-bromophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4263647
3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3650016
3-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline
CID 4012686
3-(3-bromophenyl)-1-(4-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4216565

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4671899) is 3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Clc1ccccc1-n1nc(-c2cccc(Br)c2)c2c1NCCCC2.
What is the InChIKey of 3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is HSPWJIATZJBWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN3/c20-14-7-5-6-13(12-14)18-15-8-3-4-11-22-19(15)24(23-18)17-10-2-1-9-16(17)21/h1-2,5-7,9-10,12,22H,3-4,8,11H2.
What are the key properties of 3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 402.72 g/mol, XLogP of 5.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4671899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).