3-(5-bromo-3-pyridinyl)-1-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C19H18BrClN4 — CID 3542513

IUPAC3-(5-bromo-3-pyridinyl)-1-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(Cl)cc1-n1nc(-c2cncc(Br)c2)c2c1NCCCC2
InChIInChI=1S/C19H18BrClN4/c1-12-5-6-15(21)9-17(12)25-19-16(4-2-3-7-23-19)18(24-25)13-8-14(20)11-22-10-13/h5-6,8-11,23H,2-4,7H2,1H3
InChIKeyGTABUBSRZRBCNW-UHFFFAOYSA-N
MW417.74 g/mol
LogP5.41
Rot. Bonds2

About 3-(5-bromo-3-pyridinyl)-1-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

3-(5-bromo-3-pyridinyl)-1-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3542513) has the molecular formula C19H18BrClN4 and a molecular weight of 417.74 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)-1-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(5-bromo-3-pyridinyl)-1-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3542513
Molecular FormulaC19H18BrClN4
Molecular Weight417.74 g/mol
Exact Mass416.04
IUPAC Name3-(5-bromo-3-pyridinyl)-1-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(Cl)cc1-n1nc(-c2cncc(Br)c2)c2c1NCCCC2
InChIInChI=1S/C19H18BrClN4/c1-12-5-6-15(21)9-17(12)25-19-16(4-2-3-7-23-19)18(24-25)13-8-14(20)11-22-10-13/h5-6,8-11,23H,2-4,7H2,1H3
InChIKeyGTABUBSRZRBCNW-UHFFFAOYSA-N
XLogP5.41
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.74
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-bromo-3-pyridinyl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3600824
3-(5-bromo-3-pyridinyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5145046
3-(5-bromo-3-pyridinyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3971718
1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4024636
1-(5-chloro-2-methoxyphenyl)-3-pyridin-4-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5123864
1-(2-bromophenyl)-3-(5-bromo-3-pyridinyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3665272
1-(5-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3888845
1-(2,5-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5090651
1-(4-chloro-2-methylphenyl)-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3939751
3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4671899
1-(5-chloro-2-methoxyphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3509205
1-(4-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3897753

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-pyridinyl)-1-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(5-bromo-3-pyridinyl)-1-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3542513) is 3-(5-bromo-3-pyridinyl)-1-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(5-bromo-3-pyridinyl)-1-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(5-bromo-3-pyridinyl)-1-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1ccc(Cl)cc1-n1nc(-c2cncc(Br)c2)c2c1NCCCC2.
What is the InChIKey of 3-(5-bromo-3-pyridinyl)-1-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is GTABUBSRZRBCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN4/c1-12-5-6-15(21)9-17(12)25-19-16(4-2-3-7-23-19)18(24-25)13-8-14(20)11-22-10-13/h5-6,8-11,23H,2-4,7H2,1H3.
What are the key properties of 3-(5-bromo-3-pyridinyl)-1-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(5-bromo-3-pyridinyl)-1-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 417.74 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-pyridinyl)-1-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3542513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).