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

C13H15BrN4 — CID 3971718

IUPAC3-(5-bromo-3-pyridinyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCn1nc(-c2cncc(Br)c2)c2c1NCCCC2
InChIInChI=1S/C13H15BrN4/c1-18-13-11(4-2-3-5-16-13)12(17-18)9-6-10(14)8-15-7-9/h6-8,16H,2-5H2,1H3
InChIKeyMVKYXVJPLXLKQV-UHFFFAOYSA-N
MW307.19 g/mol
LogP2.99
Rot. Bonds1

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

3-(5-bromo-3-pyridinyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3971718) has the molecular formula C13H15BrN4 and a molecular weight of 307.19 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(5-bromo-3-pyridinyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3971718
Molecular FormulaC13H15BrN4
Molecular Weight307.19 g/mol
Exact Mass306.05
IUPAC Name3-(5-bromo-3-pyridinyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCn1nc(-c2cncc(Br)c2)c2c1NCCCC2
InChIInChI=1S/C13H15BrN4/c1-18-13-11(4-2-3-5-16-13)12(17-18)9-6-10(14)8-15-7-9/h6-8,16H,2-5H2,1H3
InChIKeyMVKYXVJPLXLKQV-UHFFFAOYSA-N
XLogP2.99
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 52.99
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-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(5-bromo-3-pyridinyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3971718) is 3-(5-bromo-3-pyridinyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(5-bromo-3-pyridinyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(5-bromo-3-pyridinyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cn1nc(-c2cncc(Br)c2)c2c1NCCCC2.
What is the InChIKey of 3-(5-bromo-3-pyridinyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is MVKYXVJPLXLKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4/c1-18-13-11(4-2-3-5-16-13)12(17-18)9-6-10(14)8-15-7-9/h6-8,16H,2-5H2,1H3.
What are the key properties of 3-(5-bromo-3-pyridinyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(5-bromo-3-pyridinyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 307.19 g/mol, XLogP of 2.99, 1 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-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3971718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).