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

C17H22BrN3 — CID 3894003

IUPAC1-(3-bromophenyl)-3-butyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCCCc1nn(-c2cccc(Br)c2)c2c1CCCCN2
InChIInChI=1S/C17H22BrN3/c1-2-3-10-16-15-9-4-5-11-19-17(15)21(20-16)14-8-6-7-13(18)12-14/h6-8,12,19H,2-5,9-11H2,1H3
InChIKeyUDAOTHSFPNCAEO-UHFFFAOYSA-N
MW348.29 g/mol
LogP4.73
Rot. Bonds4

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

1-(3-bromophenyl)-3-butyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3894003) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-butyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-butyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3894003
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC Name1-(3-bromophenyl)-3-butyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCCCc1nn(-c2cccc(Br)c2)c2c1CCCCN2
InChIInChI=1S/C17H22BrN3/c1-2-3-10-16-15-9-4-5-11-19-17(15)21(20-16)14-8-6-7-13(18)12-14/h6-8,12,19H,2-5,9-11H2,1H3
InChIKeyUDAOTHSFPNCAEO-UHFFFAOYSA-N
XLogP4.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-butyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(3-bromophenyl)-3-butyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3894003) is 1-(3-bromophenyl)-3-butyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(3-bromophenyl)-3-butyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(3-bromophenyl)-3-butyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is CCCCc1nn(-c2cccc(Br)c2)c2c1CCCCN2.
What is the InChIKey of 1-(3-bromophenyl)-3-butyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is UDAOTHSFPNCAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c1-2-3-10-16-15-9-4-5-11-19-17(15)21(20-16)14-8-6-7-13(18)12-14/h6-8,12,19H,2-5,9-11H2,1H3.
What are the key properties of 1-(3-bromophenyl)-3-butyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(3-bromophenyl)-3-butyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 348.29 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-butyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3894003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).