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

C14H16BrN3 — CID 4613171

IUPAC3-(3-bromophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCn1nc(-c2cccc(Br)c2)c2c1NCCCC2
InChIInChI=1S/C14H16BrN3/c1-18-14-12(7-2-3-8-16-14)13(17-18)10-5-4-6-11(15)9-10/h4-6,9,16H,2-3,7-8H2,1H3
InChIKeyWOPVDZMODQTURD-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.60
Rot. Bonds1

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

3-(3-bromophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4613171) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4613171
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC Name3-(3-bromophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCn1nc(-c2cccc(Br)c2)c2c1NCCCC2
InChIInChI=1S/C14H16BrN3/c1-18-14-12(7-2-3-8-16-14)13(17-18)10-5-4-6-11(15)9-10/h4-6,9,16H,2-3,7-8H2,1H3
InChIKeyWOPVDZMODQTURD-UHFFFAOYSA-N
XLogP3.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(3-bromophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4613171) is 3-(3-bromophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(3-bromophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(3-bromophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cn1nc(-c2cccc(Br)c2)c2c1NCCCC2.
What is the InChIKey of 3-(3-bromophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is WOPVDZMODQTURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c1-18-14-12(7-2-3-8-16-14)13(17-18)10-5-4-6-11(15)9-10/h4-6,9,16H,2-3,7-8H2,1H3.
What are the key properties of 3-(3-bromophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(3-bromophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 306.21 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4613171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).