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

C18H16BrClN4 — CID 3600824

IUPAC3-(5-bromo-3-pyridinyl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESClc1cccc(-n2nc(-c3cncc(Br)c3)c3c2NCCCC3)c1
InChIInChI=1S/C18H16BrClN4/c19-13-8-12(10-21-11-13)17-16-6-1-2-7-22-18(16)24(23-17)15-5-3-4-14(20)9-15/h3-5,8-11,22H,1-2,6-7H2
InChIKeyNFDVQBVMOKRLNH-UHFFFAOYSA-N
MW403.71 g/mol
LogP5.10
Rot. Bonds2

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

3-(5-bromo-3-pyridinyl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3600824) has the molecular formula C18H16BrClN4 and a molecular weight of 403.71 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(5-bromo-3-pyridinyl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3600824
Molecular FormulaC18H16BrClN4
Molecular Weight403.71 g/mol
Exact Mass402.02
IUPAC Name3-(5-bromo-3-pyridinyl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESClc1cccc(-n2nc(-c3cncc(Br)c3)c3c2NCCCC3)c1
InChIInChI=1S/C18H16BrClN4/c19-13-8-12(10-21-11-13)17-16-6-1-2-7-22-18(16)24(23-17)15-5-3-4-14(20)9-15/h3-5,8-11,22H,1-2,6-7H2
InChIKeyNFDVQBVMOKRLNH-UHFFFAOYSA-N
XLogP5.10
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.71
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-pyridinyl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(5-bromo-3-pyridinyl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3600824) is 3-(5-bromo-3-pyridinyl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(5-bromo-3-pyridinyl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(5-bromo-3-pyridinyl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Clc1cccc(-n2nc(-c3cncc(Br)c3)c3c2NCCCC3)c1.
What is the InChIKey of 3-(5-bromo-3-pyridinyl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is NFDVQBVMOKRLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN4/c19-13-8-12(10-21-11-13)17-16-6-1-2-7-22-18(16)24(23-17)15-5-3-4-14(20)9-15/h3-5,8-11,22H,1-2,6-7H2.
What are the key properties of 3-(5-bromo-3-pyridinyl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(5-bromo-3-pyridinyl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 403.71 g/mol, XLogP of 5.10, 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-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3600824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).